| Property |
Experiment |
Calculated |
Comparison |
Energies Entropies |
Enthalpy 298.15K  |
x |
|
|
Enthalpy 0K  |
x |
|
|
| Energy 0K |
|
568 |
|
| Energy 298.15K |
|
521 |
|
| Atomization Enthalpy 298.15K |
x | 44 | x |
| Atomization Enthalpy 0K |
x | 46 | x |
Entropy (298.15K)  |
x | 17 | x |
| Entropy at any temperature |
|
17 |
|
Integrated Heat Capacity  |
x | 17 | x |
Heat Capacity (Cp)  |
x | 17 | x |
| Nuclear Repulsion Energy |
|
533 |
|
HOMO-LUMO Energies  |
|
429 |
|
Barriers to Internal Rotation  |
| 75 | |
| Geometries |
Cartesians |
| 485 |
|
Internal Coordinates  |
| 484 | |
Products of moments of inertia  |
x | 486 | x |
Rotational Constants  |
x | 497 | x |
| Point Group |
| 534 | |
| Vibrations |
Vibrational Frequencies  |
fun. | 494 | x |
| Vibrational Intensities |
| 618 | |
| Zero-point energies |
| 494 | |
| Vibrational scaling factors |
|
| Anharmonic frequencies and constants |
|
|
|
| Raman frequencies and intensities |
|
5 |
|
| Electronic States |
Electronic states |
x |
0 |
|
| Electrostatics |
Atom charges |
|
308 |
|
Dipole  |
| 344 | |
Quadrupole  |
| 294 | |
Polarizability  |
| 333 | |
| Other results |
Spin |
|
533 |
|
| Number of basis functions |
|
60 |
|
| Conformations |
|
1 |
|