methane
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 | 129.54 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 139.46 | 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 | 43.89 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 77.15 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 151.19 | J mol-1 K-1 |
| Rotational | 93.36 | J mol-1 K-1 |
| Vibrational | 40.53 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 285.08 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 145.13 | kJ mol-1 |
Molecular Orbitals
- 1 -302.02 eV View
- 2 -63.37 eV View
- 3 -62.20 eV View
- 4 -26.38 eV View
- 5 -15.74 eV View
- 6 -15.71 eV View
- 7 -15.65 eV View
- 8 -3.63 eV View
- 9 3.54 eV View
- 10 4.07 eV View
- 11 4.10 eV View
- 12 6.70 eV View
- 13 7.29 eV View
- 14 7.56 eV View
- 15 14.57 eV View
- 16 17.03 eV View
- 17 17.71 eV View
- 18 18.11 eV View
- 19 21.59 eV View
Vibrational Frequencies
| Vibration |
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| Vectors |
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| Balls |
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Calculation failed
---------------------------ATOM COORDINATES RADIUS EPS
1 -0.4489 0.4396 -1.9472 1.7000 78.3900
2 0.4479 1.0767 -2.0352 1.2000 78.3900
3 -0.7628 0.1413 -2.9661 1.2000 78.3900
4 -1.2543 1.0211 -1.4462 1.2000 78.3900
5 -0.1584 -0.4583 -1.3395 1.2000 78.3900
6 -2.0067 -1.0704 -1.6721 0.0000 78.3900
7 -3.5137 -3.0931 -1.2124 0.0000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Sep 1 14:24:56 2020