Vibrational Frequencies calculated at MP3/6-31G*
| 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' |
3819 |
3584 |
123.43 |
|
|
|
| 2 |
A' |
3232 |
3033 |
4.99 |
|
|
|
| 3 |
A' |
1838 |
1725 |
321.97 |
|
|
|
| 4 |
A' |
1426 |
1339 |
0.94 |
|
|
|
| 5 |
A' |
1055 |
991 |
191.42 |
|
|
|
| 6 |
A' |
954 |
895 |
13.59 |
|
|
|
| 7 |
A' |
663 |
622 |
92.65 |
|
|
|
| 8 |
A' |
343 |
322 |
17.64 |
|
|
|
| 9 |
A" |
3311 |
3108 |
0.10 |
|
|
|
| 10 |
A" |
828 |
777 |
54.44 |
|
|
|
| 11 |
A" |
637 |
598 |
96.81 |
|
|
|
| 12 |
A" |
332 |
311 |
1.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9218.4 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8652.4 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.