Vibrational Frequencies calculated at MP2/CEP-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' |
3475 |
3299 |
4.19 |
|
|
|
2 |
A' |
3239 |
3075 |
41.60 |
|
|
|
3 |
A' |
3114 |
2956 |
54.99 |
|
|
|
4 |
A' |
1665 |
1581 |
13.75 |
|
|
|
5 |
A' |
1487 |
1412 |
3.90 |
|
|
|
6 |
A' |
1390 |
1320 |
35.15 |
|
|
|
7 |
A' |
1081 |
1026 |
31.77 |
|
|
|
8 |
A" |
1168 |
1109 |
56.96 |
|
|
|
9 |
A" |
1073 |
1019 |
17.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8846.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8398.4 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.