Butane-1,4-dithiol
Molecule Viewer
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 | 341.69 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 351.61 | 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 | 100.74 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 134.00 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.66 | J mol-1 K-1 |
| Rotational | 119.97 | J mol-1 K-1 |
| Vibrational | 106.64 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 395.27 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -49.62 | kJ mol-1 |
Molecular Orbitals
- 1 -2473.20 eV View
- 2 -2473.20 eV View
- 3 -301.77 eV View
- 4 -301.77 eV View
- 5 -301.26 eV View
- 6 -301.25 eV View
- 7 -238.60 eV View
- 8 -238.60 eV View
- 9 -174.30 eV View
- 10 -174.30 eV View
- 11 -174.21 eV View
- 12 -174.21 eV View
- 13 -174.12 eV View
- 14 -174.12 eV View
- 15 -29.37 eV View
- 16 -27.75 eV View
- 17 -25.56 eV View
- 18 -23.27 eV View
- 19 -21.43 eV View
- 20 -21.28 eV View
- 21 -17.59 eV View
- 22 -16.13 eV View
- 23 -15.19 eV View
- 24 -15.18 eV View
- 25 -14.05 eV View
- 26 -13.35 eV View
- 27 -13.17 eV View
- 28 -12.51 eV View
- 29 -12.36 eV View
- 30 -11.01 eV View
- 31 -10.25 eV View
- 32 -8.54 eV View
- 33 -8.35 eV View
- 34 10.48 eV View
- 35 11.30 eV View
- 36 13.14 eV View
- 37 13.17 eV View
- 38 15.16 eV View
- 39 16.79 eV View
- 40 17.12 eV View
- 41 17.41 eV View
- 42 18.63 eV View
- 43 19.23 eV View
- 44 19.31 eV View
- 45 19.81 eV View
- 46 20.42 eV View
- 47 20.60 eV View
- 48 21.26 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 47.27 cm-1 View
- 2 95.58 cm-1 View
- 3 106.67 cm-1 View
- 4 115.72 cm-1 View
- 5 190.74 cm-1 View
- 6 194.72 cm-1 View
- 7 218.43 cm-1 View
- 8 356.06 cm-1 View
- 9 416.89 cm-1 View
- 10 728.26 cm-1 View
- 11 737.84 cm-1 View
- 12 778.23 cm-1 View
- 13 791.95 cm-1 View
- 14 841.39 cm-1 View
- 15 911.69 cm-1 View
- 16 958.67 cm-1 View
- 17 1048.35 cm-1 View
- 18 1051.88 cm-1 View
- 19 1096.75 cm-1 View
- 20 1114.67 cm-1 View
- 21 1123.56 cm-1 View
- 22 1133.07 cm-1 View
- 23 1142.61 cm-1 View
- 24 1149.96 cm-1 View
- 25 1185.49 cm-1 View
- 26 1225.46 cm-1 View
- 27 1298.89 cm-1 View
- 28 1361.75 cm-1 View
- 29 1369.88 cm-1 View
- 30 1396.39 cm-1 View
- 31 1399.44 cm-1 View
- 32 1412.74 cm-1 View
- 33 1707.65 cm-1 View
- 34 1707.94 cm-1 View
- 35 2941.32 cm-1 View
- 36 2954.25 cm-1 View
- 37 2978.22 cm-1 View
- 38 2978.48 cm-1 View
- 39 3025.56 cm-1 View
- 40 3028.16 cm-1 View
- 41 3052.69 cm-1 View
- 42 3052.98 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -11.51 | kJ mol-1 |
| Polar Solvation Energy | -35.16 | kJ mol-1 |
| Nonpolar Solvation Energy | 23.66 | kJ mol-1 |
| Surface Area | 130.52 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.73 | Debye |