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 |
3152 |
3046 |
50.01 |
|
|
|
2 |
A |
3129 |
3023 |
55.18 |
|
|
|
3 |
A |
3018 |
2916 |
19.28 |
|
|
|
4 |
A |
1535 |
1484 |
7.09 |
|
|
|
5 |
A |
1451 |
1402 |
16.14 |
|
|
|
6 |
A |
1451 |
1402 |
7.27 |
|
|
|
7 |
A |
1046 |
1011 |
4.67 |
|
|
|
8 |
A |
960 |
927 |
7.55 |
|
|
|
9 |
A |
738 |
713 |
65.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8240.3 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7962.6 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.