| Property |
Experiment |
Calculated |
Comparison |
Energies Entropies |
Enthalpy 298.15K  |
x |
|
|
Enthalpy 0K  |
x |
|
|
| Energy 0K |
|
1733 |
|
| Energy 298.15K |
|
217 |
|
| Atomization Enthalpy 298.15K |
x | 23 | x |
| Atomization Enthalpy 0K |
x | 38 | x |
Entropy (298.15K)  |
x | 18 | x |
| Entropy at any temperature |
|
18 |
|
Integrated Heat Capacity  |
x | 18 | x |
Heat Capacity (Cp)  |
x | 18 | x |
| Nuclear Repulsion Energy |
|
1709 |
|
HOMO-LUMO Energies  |
|
1452 |
|
Barriers to Internal Rotation  |
| 0 | |
| Geometries |
Cartesians |
x | 1681 |
|
Internal Coordinates  |
x | 1681 | x |
Products of moments of inertia  |
x | 1665 | x |
Rotational Constants  |
x | 1683 | x |
| Point Group |
| 1712 | |
| Vibrations |
Vibrational Frequencies  |
fun. har. | 1671 | x |
| Vibrational Intensities |
| 2277 | |
| Zero-point energies |
| 1671 | |
| Vibrational scaling factors |
|
| Anharmonic frequencies and constants |
|
|
|
| Raman frequencies and intensities |
|
1031 |
|
| Electronic States |
Electronic states |
x |
725 |
|
| Electrostatics |
Atom charges |
|
1015 |
|
Dipole  |
x | 1313 | x |
Quadrupole  |
| 1103 | |
Polarizability  |
| 978 | |
| Other results |
Spin |
|
987 |
|
| Number of basis functions |
|
116 |
|
| Conformations |
|
1 |
|