Vibrational Frequencies calculated at MP3/6-31G*
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' |
3232 |
3033 |
16.58 |
|
|
|
2 |
A' |
1355 |
1272 |
116.90 |
|
|
|
3 |
A' |
1171 |
1099 |
246.32 |
|
|
|
4 |
A' |
729 |
684 |
110.29 |
|
|
|
5 |
A' |
583 |
547 |
7.97 |
|
|
|
6 |
A' |
323 |
304 |
0.07 |
|
|
|
7 |
A" |
1439 |
1351 |
32.51 |
|
|
|
8 |
A" |
1226 |
1151 |
177.98 |
|
|
|
9 |
A" |
320 |
300 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5188.1 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 4869.6 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.