Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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' |
3230 |
3059 |
17.61 |
|
|
|
| 2 |
A' |
2398 |
2271 |
236.94 |
|
|
|
| 3 |
A' |
1451 |
1374 |
21.63 |
|
|
|
| 4 |
A' |
1160 |
1098 |
4.48 |
|
|
|
| 5 |
A' |
562 |
532 |
7.43 |
|
|
|
| 6 |
A' |
315 |
298 |
198.59 |
|
|
|
| 7 |
A" |
3364 |
3186 |
2.49 |
|
|
|
| 8 |
A" |
1148 |
1087 |
0.63 |
|
|
|
| 9 |
A" |
447 |
423 |
1.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7036.9 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6664.6 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.