Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
1810 |
1709 |
151.82 |
|
|
|
| 2 |
A1 |
1077 |
1017 |
150.04 |
|
|
|
| 3 |
A1 |
644 |
609 |
3.30 |
|
|
|
| 4 |
A1 |
447 |
422 |
0.78 |
|
|
|
| 5 |
A1 |
260 |
246 |
0.07 |
|
|
|
| 6 |
A2 |
161 |
152 |
0.00 |
|
|
|
| 7 |
B1 |
621 |
586 |
6.98 |
|
|
|
| 8 |
B1 |
326 |
308 |
0.01 |
|
|
|
| 9 |
B2 |
1403 |
1325 |
127.49 |
|
|
|
| 10 |
B2 |
1031 |
974 |
111.85 |
|
|
|
| 11 |
B2 |
471 |
445 |
0.37 |
|
|
|
| 12 |
B2 |
187 |
176 |
2.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4219.0 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3984.9 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.