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' |
3328 |
3138 |
1.35 |
|
|
|
| 2 |
A' |
3287 |
3099 |
4.56 |
|
|
|
| 3 |
A' |
3226 |
3042 |
0.06 |
|
|
|
| 4 |
A' |
1680 |
1584 |
32.83 |
|
|
|
| 5 |
A' |
1447 |
1364 |
9.56 |
|
|
|
| 6 |
A' |
1314 |
1239 |
26.61 |
|
|
|
| 7 |
A' |
1048 |
988 |
9.52 |
|
|
|
| 8 |
A' |
619 |
584 |
20.59 |
|
|
|
| 9 |
A' |
354 |
334 |
0.11 |
|
|
|
| 10 |
A" |
990 |
933 |
42.63 |
|
|
|
| 11 |
A" |
916 |
864 |
25.87 |
|
|
|
| 12 |
A" |
603 |
569 |
11.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9405.2 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 8869.1 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.