Vibrational Frequencies calculated at CID/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 |
3341 |
3109 |
7.15 |
|
|
|
| 2 |
A1 |
1854 |
1725 |
16.23 |
|
|
|
| 3 |
A1 |
1379 |
1284 |
9.60 |
|
|
|
| 4 |
A1 |
1040 |
967 |
50.37 |
|
|
|
| 5 |
A1 |
235 |
219 |
3.34 |
|
|
|
| 6 |
A2 |
991 |
922 |
0.00 |
|
|
|
| 7 |
A2 |
525 |
488 |
0.00 |
|
|
|
| 8 |
B1 |
864 |
804 |
28.06 |
|
|
|
| 9 |
B2 |
3310 |
3080 |
0.01 |
|
|
|
| 10 |
B2 |
1504 |
1399 |
13.16 |
|
|
|
| 11 |
B2 |
1177 |
1095 |
69.65 |
|
|
|
| 12 |
B2 |
773 |
719 |
24.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8496.0 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 7905.6 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.