Vibrational Frequencies calculated at MP2/6-31G**
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' |
3431 |
3213 |
0.82 |
|
|
|
2 |
A' |
3250 |
3044 |
14.39 |
|
|
|
3 |
A' |
1504 |
1408 |
0.62 |
|
|
|
4 |
A' |
1312 |
1228 |
43.90 |
|
|
|
5 |
A' |
1194 |
1118 |
285.33 |
|
|
|
6 |
A' |
1104 |
1034 |
574.66 |
|
|
|
7 |
A' |
559 |
523 |
7.63 |
|
|
|
8 |
A" |
785 |
735 |
27.93 |
|
|
|
9 |
A" |
664 |
622 |
38.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6901.2 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 6463.0 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.