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 |
3218 |
2994 |
4.81 |
|
|
|
| 2 |
A1 |
1574 |
1464 |
0.17 |
|
|
|
| 3 |
A1 |
708 |
659 |
14.49 |
|
|
|
| 4 |
A1 |
295 |
275 |
0.69 |
|
|
|
| 5 |
A2 |
1266 |
1178 |
0.00 |
|
|
|
| 6 |
B1 |
3290 |
3062 |
0.00 |
|
|
|
| 7 |
B1 |
951 |
884 |
2.27 |
|
|
|
| 8 |
B2 |
1385 |
1289 |
35.09 |
|
|
|
| 9 |
B2 |
746 |
694 |
113.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6716.3 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6249.5 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.