Vibrational Frequencies calculated at MP2/6-31+G**
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 |
3745 |
3523 |
68.67 |
|
|
|
2 |
A |
1157 |
1088 |
167.96 |
|
|
|
3 |
A |
1135 |
1068 |
34.28 |
|
|
|
4 |
A |
548 |
516 |
186.75 |
|
|
|
5 |
A |
403 |
379 |
158.59 |
|
|
|
6 |
A |
299 |
282 |
3.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3643.5 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 3427.1 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.