Vibrational Frequencies calculated at MP3/TZVP
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' |
3798 |
3552 |
53.52 |
|
|
|
2 |
A' |
3663 |
3425 |
93.56 |
|
|
|
3 |
A' |
3183 |
2977 |
19.52 |
|
|
|
4 |
A' |
1682 |
1573 |
209.63 |
|
|
|
5 |
A' |
1506 |
1409 |
198.28 |
|
|
|
6 |
A' |
1330 |
1244 |
240.17 |
|
|
|
7 |
A' |
1173 |
1097 |
25.58 |
|
|
|
8 |
A' |
915 |
856 |
14.67 |
|
|
|
9 |
A' |
444 |
416 |
1.18 |
|
|
|
10 |
A" |
944 |
883 |
41.85 |
|
|
|
11 |
A" |
592 |
553 |
0.10 |
|
|
|
12 |
A" |
175i |
164i |
210.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9527.9 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8910.5 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.