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 | 617.16 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 627.08 | 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 | 165.49 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 198.75 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 170.91 | J mol-1 K-1 |
| Rotational | 125.74 | J mol-1 K-1 |
| Vibrational | 160.57 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 457.21 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 260.95 | kJ mol-1 |
Molecular Orbitals
- 1 -555.95 eV View
- 2 -554.55 eV View
- 3 -428.54 eV View
- 4 -307.72 eV View
- 5 -307.71 eV View
- 6 -307.68 eV View
- 7 -307.52 eV View
- 8 -307.51 eV View
- 9 -306.99 eV View
- 10 -304.05 eV View
- 11 -41.33 eV View
- 12 -40.43 eV View
- 13 -38.35 eV View
- 14 -31.99 eV View
- 15 -31.19 eV View
- 16 -31.10 eV View
- 17 -29.60 eV View
- 18 -28.18 eV View
- 19 -26.47 eV View
- 20 -23.62 eV View
- 21 -23.11 eV View
- 22 -22.90 eV View
- 23 -22.21 eV View
- 24 -21.47 eV View
- 25 -20.48 eV View
- 26 -20.16 eV View
- 27 -19.83 eV View
- 28 -19.54 eV View
- 29 -19.30 eV View
- 30 -19.08 eV View
- 31 -19.03 eV View
- 32 -18.96 eV View
- 33 -18.70 eV View
- 34 -18.20 eV View
- 35 -17.65 eV View
- 36 -16.89 eV View
- 37 -15.80 eV View
- 38 -15.07 eV View
- 39 -12.83 eV View
- 40 -12.75 eV View
- 41 4.83 eV View
- 42 6.92 eV View
- 43 7.94 eV View
- 44 8.26 eV View
- 45 8.30 eV View
- 46 10.39 eV View
- 47 11.03 eV View
- 48 11.76 eV View
- 49 12.39 eV View
- 50 12.54 eV View
- 51 12.91 eV View
- 52 13.35 eV View
- 53 13.42 eV View
- 54 13.71 eV View
- 55 13.74 eV View
- 56 14.08 eV View
- 57 14.43 eV View
- 58 14.58 eV View
- 59 14.64 eV View
- 60 15.13 eV View
- 61 16.11 eV View
- 62 16.64 eV View
- 63 16.99 eV View
- 64 17.10 eV View
- 65 18.39 eV View
- 66 24.11 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 50.36 cm-1 View
- 2 64.44 cm-1 View
- 3 71.79 cm-1 View
- 4 80.70 cm-1 View
- 5 145.33 cm-1 View
- 6 179.01 cm-1 View
- 7 210.95 cm-1 View
- 8 224.25 cm-1 View
- 9 259.46 cm-1 View
- 10 290.43 cm-1 View
- 11 319.41 cm-1 View
- 12 379.79 cm-1 View
- 13 433.14 cm-1 View
- 14 442.55 cm-1 View
- 15 461.49 cm-1 View
- 16 492.10 cm-1 View
- 17 522.84 cm-1 View
- 18 569.72 cm-1 View
- 19 626.56 cm-1 View
- 20 804.77 cm-1 View
- 21 866.35 cm-1 View
- 22 902.04 cm-1 View
- 23 918.45 cm-1 View
- 24 939.99 cm-1 View
- 25 945.26 cm-1 View
- 26 975.50 cm-1 View
- 27 984.21 cm-1 View
- 28 1004.04 cm-1 View
- 29 1004.85 cm-1 View
- 30 1018.40 cm-1 View
- 31 1037.78 cm-1 View
- 32 1073.52 cm-1 View
- 33 1105.68 cm-1 View
- 34 1138.43 cm-1 View
- 35 1163.15 cm-1 View
- 36 1206.07 cm-1 View
- 37 1232.76 cm-1 View
- 38 1239.53 cm-1 View
- 39 1275.67 cm-1 View
- 40 1307.58 cm-1 View
- 41 1326.72 cm-1 View
- 42 1337.04 cm-1 View
- 43 1343.64 cm-1 View
- 44 1346.93 cm-1 View
- 45 1350.82 cm-1 View
- 46 1356.61 cm-1 View
- 47 1360.99 cm-1 View
- 48 1362.58 cm-1 View
- 49 1365.07 cm-1 View
- 50 1368.76 cm-1 View
- 51 1373.74 cm-1 View
- 52 1375.04 cm-1 View
- 53 1375.28 cm-1 View
- 54 1389.73 cm-1 View
- 55 1431.02 cm-1 View
- 56 1980.92 cm-1 View
- 57 2888.71 cm-1 View
- 58 2902.21 cm-1 View
- 59 2974.76 cm-1 View
- 60 2991.20 cm-1 View
- 61 3014.76 cm-1 View
- 62 3028.57 cm-1 View
- 63 3031.12 cm-1 View
- 64 3031.61 cm-1 View
- 65 3033.28 cm-1 View
- 66 3034.28 cm-1 View
- 67 3072.14 cm-1 View
- 68 3083.35 cm-1 View
- 69 3096.56 cm-1 View
- 70 3112.58 cm-1 View
- 71 3113.35 cm-1 View
- 72 3165.62 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -164.29 | kJ mol-1 |
| Polar Solvation Energy | -191.18 | kJ mol-1 |
| Nonpolar Solvation Energy | 26.88 | kJ mol-1 |
| Surface Area | 135.79 | Å2 |
| Charge of Molecule | 1 | |
| Dipole | 7.65 | Debye |