Vibrational Frequencies calculated at QCISD/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 |
A' |
1042 |
1002 |
64.25 |
|
|
|
2 |
A' |
702 |
675 |
74.69 |
|
|
|
3 |
A' |
529 |
508 |
0.63 |
|
|
|
4 |
A' |
454 |
436 |
34.29 |
|
|
|
5 |
A' |
310 |
298 |
11.72 |
|
|
|
6 |
A' |
209 |
201 |
1.55 |
|
|
|
7 |
A" |
785 |
754 |
396.85 |
|
|
|
8 |
A" |
481 |
462 |
1.06 |
|
|
|
9 |
A" |
398 |
383 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2454.7 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2359.2 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.