Vibrational Frequencies calculated at MP2/6-31G*
| 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' |
3741 |
3527 |
33.46 |
|
|
|
| 2 |
A' |
3335 |
3145 |
6.70 |
|
|
|
| 3 |
A' |
3274 |
3088 |
6.46 |
|
|
|
| 4 |
A' |
3227 |
3043 |
4.81 |
|
|
|
| 5 |
A' |
1740 |
1641 |
125.04 |
|
|
|
| 6 |
A' |
1493 |
1408 |
16.64 |
|
|
|
| 7 |
A' |
1391 |
1312 |
1.15 |
|
|
|
| 8 |
A' |
1359 |
1282 |
6.05 |
|
|
|
| 9 |
A' |
1146 |
1081 |
187.54 |
|
|
|
| 10 |
A' |
980 |
924 |
9.50 |
|
|
|
| 11 |
A' |
495 |
467 |
13.46 |
|
|
|
| 12 |
A" |
1003 |
946 |
36.13 |
|
|
|
| 13 |
A" |
802 |
756 |
62.82 |
|
|
|
| 14 |
A" |
721 |
680 |
0.87 |
|
|
|
| 15 |
A" |
472 |
445 |
132.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12588.5 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 11871.0 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.