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 | 86.40 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 96.32 | 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 | 72.23 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 105.49 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 166.43 | J mol-1 K-1 |
| Rotational | 114.40 | J mol-1 K-1 |
| Vibrational | 76.51 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 357.33 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -790.89 | kJ mol-1 |
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 11.16 cm-1 View
- 2 42.53 cm-1 View
- 3 60.55 cm-1 View
- 4 185.39 cm-1 View
- 5 305.17 cm-1 View
- 6 388.02 cm-1 View
- 7 389.04 cm-1 View
- 8 401.77 cm-1 View
- 9 556.53 cm-1 View
- 10 584.07 cm-1 View
- 11 661.26 cm-1 View
- 12 699.12 cm-1 View
- 13 770.49 cm-1 View
- 14 881.21 cm-1 View
- 15 1588.53 cm-1 View
- 16 1654.33 cm-1 View
- 17 1659.29 cm-1 View
- 18 1702.59 cm-1 View
Calculation failed
ATOM COORDINATES RADIUS EPS1 -0.7901 0.2983 -1.9686 1.7000 78.3900
2 0.1881 0.9117 -0.9646 1.7000 78.3900
3 -1.9628 0.7588 -2.1816 1.5000 78.3900
4 0.1767 2.1452 -0.6319 1.5000 78.3900
5 1.1028 0.2441 -0.3729 1.5000 78.3900
6 -0.5203 -0.7276 -2.6806 1.5000 78.3900
7 1.6696 1.8463 0.6136 0.0000 78.3900
8 -2.3011 -0.6481 -3.5112 0.0000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Aug 4 18:38:27 2020