Vibrational Frequencies calculated at MP2/3-21G*
| 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' |
3227 |
3070 |
0.33 |
|
|
|
| 2 |
A' |
3212 |
3056 |
5.58 |
|
|
|
| 3 |
A' |
2068 |
1968 |
294.23 |
|
|
|
| 4 |
A' |
1528 |
1453 |
6.52 |
|
|
|
| 5 |
A' |
1155 |
1099 |
8.80 |
|
|
|
| 6 |
A' |
774 |
736 |
569.09 |
|
|
|
| 7 |
A' |
572 |
544 |
176.91 |
|
|
|
| 8 |
A' |
485 |
462 |
20.60 |
|
|
|
| 9 |
A" |
3328 |
3166 |
4.06 |
|
|
|
| 10 |
A" |
1187 |
1129 |
2.89 |
|
|
|
| 11 |
A" |
973 |
926 |
11.87 |
|
|
|
| 12 |
A" |
382 |
363 |
5.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9445.7 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8985.7 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.