Vibrational Frequencies calculated at MP4/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3273 |
3175 |
|
|
|
|
| 2 |
A1 |
1400 |
1358 |
|
|
|
|
| 3 |
A1 |
790 |
767 |
|
|
|
|
| 4 |
E |
3357 |
3256 |
|
|
|
|
| 4 |
E |
3357 |
3255 |
|
|
|
|
| 5 |
E |
1764 |
1711 |
|
|
|
|
| 5 |
E |
1764 |
1710 |
|
|
|
|
| 6 |
E |
937 |
909 |
|
|
|
|
| 6 |
E |
937 |
909 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8789.1 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8523.7 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.