Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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' |
3891 |
3654 |
177.95 |
|
|
|
| 2 |
A' |
3255 |
3057 |
8.22 |
|
|
|
| 3 |
A' |
1806 |
1696 |
405.00 |
|
|
|
| 4 |
A' |
1403 |
1318 |
0.93 |
|
|
|
| 5 |
A' |
984 |
924 |
175.51 |
|
|
|
| 6 |
A' |
940 |
883 |
11.18 |
|
|
|
| 7 |
A' |
619 |
582 |
107.57 |
|
|
|
| 8 |
A' |
350 |
329 |
20.21 |
|
|
|
| 9 |
A" |
3350 |
3146 |
0.61 |
|
|
|
| 10 |
A" |
811 |
762 |
59.65 |
|
|
|
| 11 |
A" |
614 |
577 |
103.49 |
|
|
|
| 12 |
A" |
329 |
309 |
1.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9176.1 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8618.2 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.