Vibrational Frequencies calculated at MP4/6-31G*
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 |
3762 |
3675 |
|
|
|
|
2 |
A |
3297 |
3221 |
|
|
|
|
3 |
A |
3148 |
3075 |
|
|
|
|
4 |
A |
1523 |
1488 |
|
|
|
|
5 |
A |
1399 |
1367 |
|
|
|
|
6 |
A |
1212 |
1184 |
|
|
|
|
7 |
A |
1085 |
1060 |
|
|
|
|
8 |
A |
760 |
743 |
|
|
|
|
9 |
A |
457 |
446 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8321.7 cm
-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 8129.5 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.