Vibrational Frequencies calculated at MP2=FULL/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 |
A |
3557 |
3396 |
13.27 |
|
|
|
2 |
A |
3320 |
3170 |
25.51 |
|
|
|
3 |
A |
3164 |
3021 |
21.25 |
|
|
|
4 |
A |
1566 |
1495 |
7.01 |
|
|
|
5 |
A |
1403 |
1339 |
30.09 |
|
|
|
6 |
A |
1142 |
1090 |
30.72 |
|
|
|
7 |
A |
1074 |
1026 |
107.88 |
|
|
|
8 |
A |
743 |
709 |
57.57 |
|
|
|
9 |
A |
452 |
432 |
133.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8209.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7838.6 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.