Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
3259 |
3059 |
14.24 |
|
|
|
| 2 |
A |
1372 |
1288 |
75.94 |
|
|
|
| 3 |
A |
1224 |
1149 |
161.93 |
|
|
|
| 4 |
A |
901 |
846 |
47.97 |
|
|
|
| 5 |
A |
807 |
757 |
36.02 |
|
|
|
| 6 |
A |
414 |
388 |
2.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3988.2 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3743.4 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.