Vibrational Frequencies calculated at MP2=FULL/6-31G*
| 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' |
3743 |
3527 |
33.66 |
|
|
|
| 2 |
A' |
3335 |
3143 |
6.57 |
|
|
|
| 3 |
A' |
3275 |
3085 |
6.49 |
|
|
|
| 4 |
A' |
3228 |
3041 |
4.86 |
|
|
|
| 5 |
A' |
1742 |
1642 |
125.96 |
|
|
|
| 6 |
A' |
1494 |
1408 |
16.50 |
|
|
|
| 7 |
A' |
1392 |
1312 |
1.28 |
|
|
|
| 8 |
A' |
1360 |
1281 |
5.93 |
|
|
|
| 9 |
A' |
1147 |
1081 |
188.45 |
|
|
|
| 10 |
A' |
981 |
925 |
9.21 |
|
|
|
| 11 |
A' |
496 |
467 |
13.52 |
|
|
|
| 12 |
A" |
1005 |
947 |
35.54 |
|
|
|
| 13 |
A" |
806 |
759 |
63.93 |
|
|
|
| 14 |
A" |
723 |
682 |
0.72 |
|
|
|
| 15 |
A" |
473 |
446 |
132.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12600.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 11871.8 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.