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 |
A1 |
1417 |
1330 |
608.63 |
|
|
|
| 2 |
A1 |
1049 |
984 |
78.07 |
|
|
|
| 3 |
A1 |
722 |
677 |
2.73 |
|
|
|
| 4 |
A1 |
365 |
343 |
52.93 |
|
|
|
| 5 |
A1 |
207 |
195 |
24.64 |
|
|
|
| 6 |
A2 |
110 |
104 |
0.00 |
|
|
|
| 7 |
B1 |
879 |
825 |
35.93 |
|
|
|
| 8 |
B1 |
101 |
94 |
52.49 |
|
|
|
| 9 |
B2 |
1665 |
1563 |
798.71 |
|
|
|
| 10 |
B2 |
761 |
715 |
14.89 |
|
|
|
| 11 |
B2 |
389 |
365 |
132.69 |
|
|
|
| 12 |
B2 |
376 |
353 |
6.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4020.0 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3773.2 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.