Vibrational Frequencies calculated at MP2/6-311G*
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 |
3760 |
3573 |
3.91 |
|
|
|
2 |
A |
1455 |
1383 |
31.17 |
|
|
|
3 |
A |
931 |
885 |
8.75 |
|
|
|
4 |
A |
562 |
534 |
53.67 |
|
|
|
5 |
A |
400 |
380 |
142.48 |
|
|
|
6 |
B |
3756 |
3569 |
41.11 |
|
|
|
7 |
B |
1460 |
1388 |
57.80 |
|
|
|
8 |
B |
849 |
807 |
63.15 |
|
|
|
9 |
B |
445 |
423 |
146.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6808.6 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6470.2 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.