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' |
1690 |
1633 |
301.49 |
|
|
|
2 |
A' |
925 |
894 |
443.66 |
|
|
|
3 |
A' |
656 |
634 |
65.50 |
|
|
|
4 |
A' |
446 |
431 |
0.42 |
|
|
|
5 |
A' |
363 |
350 |
3.27 |
|
|
|
6 |
A" |
566 |
546 |
21.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2322.1 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2243.9 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.