| Property |
Experiment |
Calculated |
Comparison |
Energies Entropies |
Enthalpy 298.15K  |
x |
|
|
Enthalpy 0K  |
x |
|
|
| Energy 0K |
|
579 |
|
| Energy 298.15K |
|
550 |
|
| Atomization Enthalpy 298.15K |
x | 27 | x |
| Atomization Enthalpy 0K |
x | 32 | x |
Entropy (298.15K)  |
x | 5 | x |
| Entropy at any temperature |
|
5 |
|
Integrated Heat Capacity  |
x | 5 | x |
Heat Capacity (Cp)  |
x | 5 | x |
| Nuclear Repulsion Energy |
|
551 |
|
HOMO-LUMO Energies  |
|
447 |
|
Barriers to Internal Rotation  |
| 0 | |
| Geometries |
Cartesians |
x | 533 |
|
Internal Coordinates  |
x | 532 | x |
Products of moments of inertia  |
x | 531 | x |
Rotational Constants  |
x | 541 | x |
| Point Group |
| 558 | |
| Vibrations |
Vibrational Frequencies  |
fun. har. | 539 | x |
| Vibrational Intensities |
| 641 | |
| Zero-point energies |
x | 539 | x |
| Vibrational scaling factors |
x |
| Anharmonic frequencies and constants |
|
|
|
| Raman frequencies and intensities |
|
5 |
|
| Electronic States |
Electronic states |
x |
0 |
|
| Electrostatics |
Atom charges |
|
311 |
|
Dipole  |
x | 363 | x |
Quadrupole  |
| 310 | |
Polarizability  |
| 346 | |
| Other results |
Spin |
|
551 |
|
| Number of basis functions |
|
74 |
|
| Conformations |
|
1 |
|