Vibrational Frequencies calculated at MP2/CEP-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' |
3233 |
3124 |
22.63 |
|
|
|
| 2 |
A' |
1317 |
1273 |
74.00 |
|
|
|
| 3 |
A' |
989 |
956 |
211.98 |
|
|
|
| 4 |
A' |
763 |
737 |
118.96 |
|
|
|
| 5 |
A' |
517 |
500 |
10.65 |
|
|
|
| 6 |
A' |
371 |
359 |
2.78 |
|
|
|
| 7 |
A" |
1312 |
1268 |
14.73 |
|
|
|
| 8 |
A" |
1005 |
971 |
224.67 |
|
|
|
| 9 |
A" |
330 |
319 |
1.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4918.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 4752.9 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.