| Property |
Experiment |
Calculated |
Comparison |
Energies Entropies |
Enthalpy 298.15K  |
x |
|
|
Enthalpy 0K  |
x |
|
|
| Energy 0K |
|
644 |
|
| Energy 298.15K |
|
353 |
|
| Atomization Enthalpy 298.15K |
x | 57 | x |
| Atomization Enthalpy 0K |
x | 257 | x |
Entropy (298.15K)  |
x | 26 | x |
| Entropy at any temperature |
|
26 |
|
Integrated Heat Capacity  |
x | 26 | x |
Heat Capacity (Cp)  |
x | 26 | x |
| Nuclear Repulsion Energy |
|
594 |
|
HOMO-LUMO Energies  |
|
553 |
|
Barriers to Internal Rotation  |
| 0 | |
| Geometries |
Cartesians |
x | 540 |
|
Internal Coordinates  |
x | 538 | x |
Products of moments of inertia  |
x | 559 | x |
Rotational Constants  |
x | 570 | x |
| Point Group |
| 603 | |
| Vibrations |
Vibrational Frequencies  |
fun. har. | 329 | x |
| Vibrational Intensities |
| 1278 | |
| Zero-point energies |
| 329 | |
| Vibrational scaling factors |
|
| Anharmonic frequencies and constants |
|
|
|
| Raman frequencies and intensities |
|
10 |
|
| Electronic States |
Electronic states |
x |
289 |
|
| Electrostatics |
Atom charges |
|
350 |
|
Dipole  |
x | 367 | x |
Quadrupole  |
| 357 | |
Polarizability  |
| 371 | |
| Other results |
Spin |
|
317 |
|
| Number of basis functions |
|
96 |
|
| Conformations |
|
1 |
|