Property |
Experiment |
Calculated |
Comparison |
Energies Entropies |
Enthalpy 298.15K  |
x |
|
|
Enthalpy 0K  |
x |
|
|
Energy 0K |
|
615 |
|
Energy 298.15K |
|
576 |
|
Atomization Enthalpy 298.15K |
x | 0 | x |
Atomization Enthalpy 0K |
x | 0 | x |
Entropy (298.15K)  |
x | 0 | x |
Entropy at any temperature |
|
0 |
|
Integrated Heat Capacity  |
| 0 | |
Heat Capacity (Cp)  |
x | 0 | x |
Nuclear Repulsion Energy |
|
616 |
|
HOMO-LUMO Energies  |
|
544 |
|
Barriers to Internal Rotation  |
| 0 | |
Geometries |
Cartesians |
x | 616 |
|
Internal Coordinates  |
x | 616 | x |
Products of moments of inertia  |
x | 608 | x |
Rotational Constants  |
x | 616 | x |
Point Group |
| 617 | |
Vibrations |
Vibrational Frequencies  |
fun. | 626 | x |
Vibrational Intensities |
| 784 | |
Zero-point energies |
x | 626 | x |
Vibrational scaling factors |
x |
Anharmonic frequencies and constants |
|
|
|
Raman frequencies and intensities |
|
427 |
|
Electronic States |
Electronic states |
x |
0 |
|
Electrostatics |
Atom charges |
|
343 |
|
Dipole  |
x | 489 | x |
Quadrupole  |
x | 398 | x |
Polarizability  |
| 407 | |
Other results |
Spin |
|
0 |
|
Number of basis functions |
|
35 |
|
Conformations |
|
1 |
|