Vibrational Frequencies calculated at CCD/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 |
1317 |
1260 |
443.60 |
|
|
|
| 2 |
A1 |
710 |
680 |
44.65 |
|
|
|
| 3 |
A1 |
436 |
417 |
7.97 |
|
|
|
| 4 |
B1 |
610 |
584 |
77.97 |
|
|
|
| 5 |
B2 |
1547 |
1480 |
262.45 |
|
|
|
| 6 |
B2 |
360 |
345 |
7.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2490.5 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2382.1 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.