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 | 49.90 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 59.82 | 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 | 79.97 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 113.22 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 169.35 | J mol-1 K-1 |
| Rotational | 119.91 | J mol-1 K-1 |
| Vibrational | 84.33 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 373.59 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 324.94 | kJ mol-1 |
Molecular Orbitals
- 1 -2480.63 eV View
- 2 -2476.62 eV View
- 3 -1092.05 eV View
- 4 -554.96 eV View
- 5 -303.15 eV View
- 6 -245.61 eV View
- 7 -241.88 eV View
- 8 -181.31 eV View
- 9 -181.20 eV View
- 10 -181.14 eV View
- 11 -177.56 eV View
- 12 -177.47 eV View
- 13 -177.44 eV View
- 14 -77.94 eV View
- 15 -69.10 eV View
- 16 -67.78 eV View
- 17 -41.12 eV View
- 18 -41.08 eV View
- 19 -41.06 eV View
- 20 -37.16 eV View
- 21 -31.82 eV View
- 22 -27.99 eV View
- 23 -20.38 eV View
- 24 -17.76 eV View
- 25 -16.81 eV View
- 26 -16.61 eV View
- 27 -14.15 eV View
- 28 -13.56 eV View
- 29 -13.40 eV View
- 30 -11.52 eV View
- 31 -9.32 eV View
- 32 -2.17 eV View
- 33 -0.36 eV View
- 34 -0.21 eV View
- 35 1.11 eV View
- 36 2.21 eV View
- 37 2.56 eV View
- 38 3.50 eV View
- 39 3.64 eV View
- 40 4.61 eV View
- 41 5.50 eV View
- 42 6.32 eV View
- 43 8.18 eV View
- 44 9.62 eV View
- 45 10.42 eV View
- 46 12.58 eV View
- 47 16.83 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 -0.6622 0.8685 0.7481 0.0000 78.3900
2 -1.0920 0.3120 -0.8435 1.5000 78.3900
3 -1.9839 -0.3954 -2.1313 1.8500 78.3900
4 -1.0659 -0.2488 -3.3183 1.7000 78.3900
5 0.3773 0.2812 -3.8761 1.8500 78.3900
6 0.5704 0.8868 -1.5912 0.0000 78.3900
7 -0.7726 -0.6991 -5.8478 2.3100 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Aug 2 02:55:00 2020