| Property |
Experiment |
Calculated |
Comparison |
Energies Entropies |
Enthalpy 298.15K  |
|
|
|
Enthalpy 0K  |
|
|
|
| Energy 0K |
|
640 |
|
| Energy 298.15K |
|
612 |
|
| Atomization Enthalpy 298.15K |
| 0 | |
| Atomization Enthalpy 0K |
| 0 | |
Entropy (298.15K)  |
x | 0 | x |
| Entropy at any temperature |
|
0 |
|
Integrated Heat Capacity  |
| 0 | |
Heat Capacity (Cp)  |
| 0 | |
| Nuclear Repulsion Energy |
|
621 |
|
HOMO-LUMO Energies  |
|
539 |
|
Barriers to Internal Rotation  |
| 0 | |
| Geometries |
Cartesians |
| 620 |
|
Internal Coordinates  |
| 620 | |
Products of moments of inertia  |
| 625 | |
Rotational Constants  |
| 634 | |
| Point Group |
| 635 | |
| Vibrations |
Vibrational Frequencies  |
| 633 | |
| Vibrational Intensities |
| 859 | |
| Zero-point energies |
| 633 | |
| Vibrational scaling factors |
|
| Anharmonic frequencies and constants |
|
|
|
| Raman frequencies and intensities |
|
5 |
|
| Electronic States |
Electronic states |
x |
0 |
|
| Electrostatics |
Atom charges |
|
373 |
|
Dipole  |
| 440 | |
Quadrupole  |
| 363 | |
Polarizability  |
| 336 | |
| Other results |
Spin |
|
633 |
|
| Number of basis functions |
|
136 |
|
| Conformations |
|
1 |
|