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' |
3234 |
3050 |
5.87 |
|
|
|
| 2 |
A' |
3211 |
3028 |
1.56 |
|
|
|
| 3 |
A' |
2073 |
1955 |
327.23 |
|
|
|
| 4 |
A' |
1525 |
1438 |
2.36 |
|
|
|
| 5 |
A' |
1230 |
1160 |
12.28 |
|
|
|
| 6 |
A' |
811 |
765 |
549.43 |
|
|
|
| 7 |
A' |
591 |
557 |
126.71 |
|
|
|
| 8 |
A' |
498 |
470 |
38.91 |
|
|
|
| 9 |
A" |
3354 |
3163 |
1.52 |
|
|
|
| 10 |
A" |
1166 |
1100 |
4.98 |
|
|
|
| 11 |
A" |
980 |
924 |
9.57 |
|
|
|
| 12 |
A" |
382 |
360 |
4.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9527.6 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 8984.5 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.