Vibrational Frequencies calculated at MP3=FULL/cc-pVTZ
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 |
3205 |
2989 |
6.39 |
|
|
|
2 |
A1 |
1507 |
1406 |
0.03 |
|
|
|
3 |
A1 |
743 |
693 |
12.10 |
|
|
|
4 |
A1 |
291 |
271 |
0.56 |
|
|
|
5 |
A2 |
1210 |
1129 |
0.00 |
|
|
|
6 |
B1 |
3258 |
3039 |
0.00 |
|
|
|
7 |
B1 |
920 |
858 |
1.07 |
|
|
|
8 |
B2 |
1322 |
1233 |
40.40 |
|
|
|
9 |
B2 |
806 |
752 |
114.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6631.4 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 6184.4 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.