Vibrational Frequencies calculated at MP2/3-21G
| 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 |
1203 |
1148 |
476.40 |
|
|
|
| 2 |
A1 |
893 |
852 |
143.04 |
|
|
|
| 3 |
A1 |
681 |
650 |
0.32 |
|
|
|
| 4 |
A1 |
365 |
349 |
43.59 |
|
|
|
| 5 |
A1 |
218 |
208 |
17.68 |
|
|
|
| 6 |
A2 |
112 |
107 |
0.00 |
|
|
|
| 7 |
B1 |
776 |
741 |
29.88 |
|
|
|
| 8 |
B1 |
108 |
103 |
57.01 |
|
|
|
| 9 |
B2 |
1555 |
1484 |
651.15 |
|
|
|
| 10 |
B2 |
723 |
690 |
16.21 |
|
|
|
| 11 |
B2 |
400 |
382 |
89.33 |
|
|
|
| 12 |
B2 |
363 |
346 |
33.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3697.7 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 3529.5 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.