Vibrational Frequencies calculated at MP2/SDD
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' |
3237 |
3125 |
17.09 |
|
|
|
2 |
A' |
1310 |
1265 |
68.20 |
|
|
|
3 |
A' |
986 |
952 |
198.34 |
|
|
|
4 |
A' |
738 |
712 |
122.04 |
|
|
|
5 |
A' |
513 |
495 |
10.30 |
|
|
|
6 |
A' |
363 |
350 |
1.57 |
|
|
|
7 |
A" |
1323 |
1278 |
13.44 |
|
|
|
8 |
A" |
1009 |
974 |
226.07 |
|
|
|
9 |
A" |
326 |
315 |
1.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4902.5 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 4732.4 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.