Vibrational Frequencies calculated at MP3=FULL/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3241 |
3019 |
1.41 |
|
|
|
2 |
A1 |
1506 |
1403 |
0.40 |
|
|
|
3 |
A1 |
597 |
556 |
4.38 |
|
|
|
4 |
A1 |
179 |
166 |
0.11 |
|
|
|
5 |
A2 |
1174 |
1094 |
0.00 |
|
|
|
6 |
B1 |
3334 |
3106 |
2.27 |
|
|
|
7 |
B1 |
862 |
803 |
3.88 |
|
|
|
8 |
B2 |
1294 |
1206 |
85.91 |
|
|
|
9 |
B2 |
676 |
630 |
73.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6431.0 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5991.1 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.