Vibrational Frequencies calculated at MP2/STO-3G
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' |
3670 |
3200 |
1.00 |
|
|
|
2 |
A' |
3445 |
3004 |
11.07 |
|
|
|
3 |
A' |
1872 |
1632 |
34.93 |
|
|
|
4 |
A' |
1517 |
1322 |
1.62 |
|
|
|
5 |
A' |
1179 |
1028 |
16.51 |
|
|
|
6 |
A' |
990 |
863 |
24.77 |
|
|
|
7 |
A' |
535 |
467 |
3.17 |
|
|
|
8 |
A" |
638 |
556 |
1.01 |
|
|
|
9 |
A" |
444i |
387i |
64.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6701.0 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 5842.6 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.