Vibrational Frequencies calculated at MP3/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
2747 |
2569 |
5.94 |
|
|
|
| 2 |
A |
920 |
860 |
0.71 |
|
|
|
| 3 |
A |
520 |
487 |
0.02 |
|
|
|
| 4 |
A |
429 |
402 |
17.27 |
|
|
|
| 5 |
B |
2748 |
2570 |
7.90 |
|
|
|
| 6 |
B |
918 |
858 |
7.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4140.8 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3872.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.