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 |
A1 |
2533 |
2369 |
22.64 |
|
|
|
2 |
A1 |
1873 |
1751 |
10.65 |
|
|
|
3 |
A1 |
1030 |
963 |
0.36 |
|
|
|
4 |
A1 |
941 |
880 |
20.94 |
|
|
|
5 |
A2 |
1239 |
1159 |
0.00 |
|
|
|
6 |
B1 |
2547 |
2382 |
49.03 |
|
|
|
7 |
B1 |
858 |
803 |
22.56 |
|
|
|
8 |
B2 |
1491 |
1394 |
626.65 |
|
|
|
9 |
B2 |
1156 |
1081 |
186.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6834.0 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6391.2 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.