Vibrational Frequencies calculated at MP2/6-31+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' |
3333 |
3135 |
4.07 |
|
|
|
| 2 |
A' |
3311 |
3115 |
9.39 |
|
|
|
| 3 |
A' |
1726 |
1623 |
56.65 |
|
|
|
| 4 |
A' |
1388 |
1306 |
24.74 |
|
|
|
| 5 |
A' |
1278 |
1202 |
22.78 |
|
|
|
| 6 |
A' |
1084 |
1020 |
103.31 |
|
|
|
| 7 |
A' |
837 |
787 |
19.38 |
|
|
|
| 8 |
A' |
668 |
628 |
18.80 |
|
|
|
| 9 |
A' |
200 |
188 |
1.69 |
|
|
|
| 10 |
A" |
867 |
816 |
0.02 |
|
|
|
| 11 |
A" |
759 |
714 |
53.62 |
|
|
|
| 12 |
A" |
447 |
421 |
8.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7949.0 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 7476.9 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.