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 | 269.42 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 279.34 | 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 | 121.19 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 154.45 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 167.38 | J mol-1 K-1 |
| Rotational | 119.42 | J mol-1 K-1 |
| Vibrational | 103.95 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 390.74 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 443.65 | kJ mol-1 |
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 68.61 cm-1 View
- 2 93.37 cm-1 View
- 3 153.07 cm-1 View
- 4 217.62 cm-1 View
- 5 222.02 cm-1 View
- 6 243.42 cm-1 View
- 7 266.28 cm-1 View
- 8 374.46 cm-1 View
- 9 391.79 cm-1 View
- 10 460.96 cm-1 View
- 11 483.34 cm-1 View
- 12 546.19 cm-1 View
- 13 609.40 cm-1 View
- 14 612.04 cm-1 View
- 15 618.98 cm-1 View
- 16 664.91 cm-1 View
- 17 764.16 cm-1 View
- 18 775.68 cm-1 View
- 19 858.65 cm-1 View
- 20 897.17 cm-1 View
- 21 944.74 cm-1 View
- 22 979.06 cm-1 View
- 23 1016.51 cm-1 View
- 24 1106.14 cm-1 View
- 25 1125.73 cm-1 View
- 26 1156.10 cm-1 View
- 27 1166.43 cm-1 View
- 28 1226.65 cm-1 View
- 29 1313.19 cm-1 View
- 30 1373.13 cm-1 View
- 31 1507.27 cm-1 View
- 32 1518.20 cm-1 View
- 33 1696.89 cm-1 View
- 34 1759.81 cm-1 View
- 35 2854.73 cm-1 View
- 36 2857.65 cm-1 View
- 37 3051.50 cm-1 View
- 38 3052.52 cm-1 View
- 39 3087.57 cm-1 View
Calculation failed
7 -0.4743 -0.4718 -3.4634 1.7000 78.39008 -0.4553 -0.7460 -4.5210 1.2000 78.3900
9 0.5585 0.2831 -2.9131 1.7000 78.3900
10 1.3991 0.5806 -3.5495 1.2000 78.3900
11 0.5471 0.6435 -1.5759 1.7000 78.3900
12 1.4520 1.1492 -1.1615 1.2000 78.3900
13 -0.0664 0.1402 2.3295 0.0000 78.3900
14 0.3777 2.3270 0.2564 0.0000 78.3900
15 -2.5491 0.6473 0.6433 0.0000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Mar 22 10:45:08 2020