Octane-1,1-dithiol
Thermodynamics at 298.15 K and standard pressure
| Enthalpy | ||
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 648.58 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 658.49 | kJ mol-1 |
| Heat Capacity at Constant Pressure | ||
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 12.47 | J mol-1 K-1 |
| Vibrational | 185.41 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 218.67 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 173.38 | J mol-1 K-1 |
| Rotational | 134.59 | J mol-1 K-1 |
| Vibrational | 209.58 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 517.55 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -127.79 | kJ mol-1 |
Molecular Orbitals
- 1 -2473.45 eV View
- 2 -2473.44 eV View
- 3 -302.58 eV View
- 4 -301.26 eV View
- 5 -300.96 eV View
- 6 -300.71 eV View
- 7 -300.57 eV View
- 8 -300.53 eV View
- 9 -300.49 eV View
- 10 -300.28 eV View
- 11 -238.84 eV View
- 12 -238.82 eV View
- 13 -174.54 eV View
- 14 -174.52 eV View
- 15 -174.46 eV View
- 16 -174.44 eV View
- 17 -174.36 eV View
- 18 -174.34 eV View
- 19 -29.64 eV View
- 20 -28.72 eV View
- 21 -27.61 eV View
- 22 -26.04 eV View
- 23 -24.65 eV View
- 24 -24.16 eV View
- 25 -22.23 eV View
- 26 -20.94 eV View
- 27 -20.74 eV View
- 28 -20.52 eV View
- 29 -17.40 eV View
- 30 -16.61 eV View
- 31 -15.78 eV View
- 32 -15.71 eV View
- 33 -15.37 eV View
- 34 -14.95 eV View
- 35 -14.61 eV View
- 36 -14.05 eV View
- 37 -13.52 eV View
- 38 -13.35 eV View
- 39 -12.97 eV View
- 40 -12.51 eV View
- 41 -12.39 eV View
- 42 -11.91 eV View
- 43 -11.89 eV View
- 44 -11.62 eV View
- 45 -11.22 eV View
- 46 -10.73 eV View
- 47 -10.33 eV View
- 48 -8.78 eV View
- 49 -8.42 eV View
- 50 9.92 eV View
- 51 10.58 eV View
- 52 12.96 eV View
- 53 13.15 eV View
- 54 15.04 eV View
- 55 15.30 eV View
- 56 16.02 eV View
- 57 16.79 eV View
- 58 17.15 eV View
- 59 17.53 eV View
- 60 17.66 eV View
- 61 18.08 eV View
- 62 18.74 eV View
- 63 18.95 eV View
- 64 19.28 eV View
- 65 19.58 eV View
- 66 19.86 eV View
- 67 20.19 eV View
- 68 20.38 eV View
- 69 20.40 eV View
- 70 20.73 eV View
- 71 21.17 eV View
- 72 21.45 eV View
- 73 21.53 eV View
- 74 21.90 eV View
- 75 22.00 eV View
- 76 22.42 eV View
Jmol._Canvas2D (JSmol) "jmol_orbitals"[x]
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 29.81 cm-1 View
- 2 52.23 cm-1 View
- 3 66.20 cm-1 View
- 4 74.83 cm-1 View
- 5 91.56 cm-1 View
- 6 120.30 cm-1 View
- 7 127.85 cm-1 View
- 8 156.71 cm-1 View
- 9 169.10 cm-1 View
- 10 175.88 cm-1 View
- 11 195.50 cm-1 View
- 12 198.85 cm-1 View
- 13 258.13 cm-1 View
- 14 275.89 cm-1 View
- 15 351.97 cm-1 View
- 16 407.34 cm-1 View
- 17 481.98 cm-1 View
- 18 526.28 cm-1 View
- 19 677.53 cm-1 View
- 20 750.20 cm-1 View
- 21 761.57 cm-1 View
- 22 784.39 cm-1 View
- 23 822.77 cm-1 View
- 24 875.25 cm-1 View
- 25 899.74 cm-1 View
- 26 941.58 cm-1 View
- 27 957.70 cm-1 View
- 28 975.71 cm-1 View
- 29 989.30 cm-1 View
- 30 1031.92 cm-1 View
- 31 1079.70 cm-1 View
- 32 1101.47 cm-1 View
- 33 1110.84 cm-1 View
- 34 1114.48 cm-1 View
- 35 1117.02 cm-1 View
- 36 1122.55 cm-1 View
- 37 1127.54 cm-1 View
- 38 1140.19 cm-1 View
- 39 1146.23 cm-1 View
- 40 1148.21 cm-1 View
- 41 1152.07 cm-1 View
- 42 1155.51 cm-1 View
- 43 1171.41 cm-1 View
- 44 1172.95 cm-1 View
- 45 1181.47 cm-1 View
- 46 1211.26 cm-1 View
- 47 1250.03 cm-1 View
- 48 1299.18 cm-1 View
- 49 1350.59 cm-1 View
- 50 1376.30 cm-1 View
- 51 1381.32 cm-1 View
- 52 1385.02 cm-1 View
- 53 1402.70 cm-1 View
- 54 1408.82 cm-1 View
- 55 1408.86 cm-1 View
- 56 1411.25 cm-1 View
- 57 1414.55 cm-1 View
- 58 1421.01 cm-1 View
- 59 1428.01 cm-1 View
- 60 1437.64 cm-1 View
- 61 1679.97 cm-1 View
- 62 1681.75 cm-1 View
- 63 2904.83 cm-1 View
- 64 2933.33 cm-1 View
- 65 2938.91 cm-1 View
- 66 2945.32 cm-1 View
- 67 2950.75 cm-1 View
- 68 2956.32 cm-1 View
- 69 2959.54 cm-1 View
- 70 3017.71 cm-1 View
- 71 3023.27 cm-1 View
- 72 3026.93 cm-1 View
- 73 3029.72 cm-1 View
- 74 3030.67 cm-1 View
- 75 3033.97 cm-1 View
- 76 3078.45 cm-1 View
- 77 3084.63 cm-1 View
- 78 3181.33 cm-1 View
Jmol._Canvas2D (JSmol) "jmol_vib"[x]
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 11.04 | kJ mol-1 |
| Polar Solvation Energy | -28.53 | kJ mol-1 |
| Nonpolar Solvation Energy | 39.58 | kJ mol-1 |
| Surface Area | 179.76 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.62 | Debye |
Jmol._Canvas2D (JSmol) "jmol_solvation"[x]