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 |
3764 |
3574 |
59.76 |
|
|
|
2 |
A |
2720 |
2582 |
32.97 |
|
|
|
3 |
A |
1232 |
1170 |
47.70 |
|
|
|
4 |
A |
1025 |
973 |
3.26 |
|
|
|
5 |
A |
762 |
723 |
45.36 |
|
|
|
6 |
A |
482 |
458 |
109.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4992.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4739.7 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.