| Property |
Experiment |
Calculated |
Comparison |
Energies Entropies |
Enthalpy 298.15K  |
x |
|
|
Enthalpy 0K  |
x |
|
|
| Energy 0K |
|
777 |
|
| Energy 298.15K |
|
698 |
|
| Atomization Enthalpy 298.15K |
x | 26 | x |
| Atomization Enthalpy 0K |
x | 34 | x |
Entropy (298.15K)  |
x | 21 | x |
| Entropy at any temperature |
|
21 |
|
Integrated Heat Capacity  |
x | 21 | x |
Heat Capacity (Cp)  |
x | 21 | x |
| Nuclear Repulsion Energy |
|
734 |
|
HOMO-LUMO Energies  |
|
632 |
|
Barriers to Internal Rotation  |
| 0 | |
| Geometries |
Cartesians |
x | 677 |
|
Internal Coordinates  |
x | 677 | x |
Products of moments of inertia  |
x | 718 | x |
Rotational Constants  |
x | 728 | x |
| Point Group |
| 756 | |
| Vibrations |
Vibrational Frequencies  |
fun. har. | 716 | x |
| Vibrational Intensities |
| 812 | |
| Zero-point energies |
x | 716 | x |
| Vibrational scaling factors |
x |
| Anharmonic frequencies and constants |
|
|
|
| Raman frequencies and intensities |
|
5 |
|
| Electronic States |
Electronic states |
x |
0 |
|
| Electrostatics |
Atom charges |
|
402 |
|
Dipole  |
x | 526 | x |
Quadrupole  |
x | 433 | x |
Polarizability  |
| 447 | |
| Other results |
Spin |
|
12 |
|
| Number of basis functions |
|
71 |
|
| Conformations |
|
1 |
|