Vibrational Frequencies calculated at MP2/3-21G
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' |
3250 |
3102 |
22.64 |
|
|
|
2 |
A' |
1345 |
1284 |
106.39 |
|
|
|
3 |
A' |
1120 |
1069 |
206.00 |
|
|
|
4 |
A' |
700 |
668 |
164.84 |
|
|
|
5 |
A' |
556 |
531 |
20.12 |
|
|
|
6 |
A' |
346 |
330 |
3.11 |
|
|
|
7 |
A" |
1455 |
1388 |
43.33 |
|
|
|
8 |
A" |
1224 |
1169 |
143.73 |
|
|
|
9 |
A" |
317 |
303 |
4.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5156.6 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 4922.0 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.