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 | 154.96 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 164.88 | 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 | 63.87 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 97.13 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 163.71 | J mol-1 K-1 |
| Rotational | 107.79 | J mol-1 K-1 |
| Vibrational | 61.12 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 332.62 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -615.76 | kJ mol-1 |
Molecular Orbitals
- 1 -552.63 eV View
- 2 -549.25 eV View
- 3 -549.22 eV View
- 4 -304.31 eV View
- 5 -302.20 eV View
- 6 -64.43 eV View
- 7 -37.61 eV View
- 8 -34.52 eV View
- 9 -32.34 eV View
- 10 -24.67 eV View
- 11 -18.74 eV View
- 12 -16.57 eV View
- 13 -15.80 eV View
- 14 -15.37 eV View
- 15 -13.79 eV View
- 16 -13.43 eV View
- 17 -11.28 eV View
- 18 -9.59 eV View
- 19 -9.31 eV View
- 20 -7.92 eV View
- 21 -7.32 eV View
- 22 2.42 eV View
- 23 5.03 eV View
- 24 7.23 eV View
- 25 9.91 eV View
- 26 11.26 eV View
- 27 15.83 eV View
- 28 17.93 eV View
- 29 18.91 eV View
- 30 19.28 eV View
- 31 20.43 eV View
- 32 24.58 eV View
- 33 26.82 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 102.92 cm-1 View
- 2 121.99 cm-1 View
- 3 159.16 cm-1 View
- 4 218.81 cm-1 View
- 5 361.38 cm-1 View
- 6 451.48 cm-1 View
- 7 552.97 cm-1 View
- 8 625.91 cm-1 View
- 9 641.72 cm-1 View
- 10 967.11 cm-1 View
- 11 1012.22 cm-1 View
- 12 1106.44 cm-1 View
- 13 1171.85 cm-1 View
- 14 1349.45 cm-1 View
- 15 1364.71 cm-1 View
- 16 1369.76 cm-1 View
- 17 1625.14 cm-1 View
- 18 1746.31 cm-1 View
- 19 3056.09 cm-1 View
- 20 3087.21 cm-1 View
- 21 3139.72 cm-1 View
Calculation failed
1 -1.1546 0.0992 -2.0078 1.5000 78.39002 0.0471 0.7228 -2.0777 1.7000 78.3900
3 1.1063 0.3652 -1.4535 1.5000 78.3900
4 0.0770 1.7417 -2.8382 1.5000 78.3900
5 -1.2499 -1.0403 -1.1775 1.7000 78.3900
6 -1.0464 -0.7993 -0.1287 1.2000 78.3900
7 -0.5807 -1.8426 -1.5062 1.2000 78.3900
8 -2.2934 -1.3406 -1.3028 1.2000 78.3900
9 1.9865 1.9153 -2.3322 0.0000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri Apr 17 06:08:03 2020