Vibrational Frequencies calculated at MP2=FULL/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' |
3376 |
3207 |
15.53 |
|
|
|
2 |
A' |
3224 |
3063 |
35.41 |
|
|
|
3 |
A' |
3089 |
2935 |
42.60 |
|
|
|
4 |
A' |
1671 |
1588 |
5.01 |
|
|
|
5 |
A' |
1504 |
1429 |
1.17 |
|
|
|
6 |
A' |
1378 |
1309 |
45.61 |
|
|
|
7 |
A' |
1093 |
1038 |
53.74 |
|
|
|
8 |
A" |
1185 |
1126 |
66.01 |
|
|
|
9 |
A" |
1110 |
1055 |
13.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8815.1 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 8375.2 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.