Vibrational Frequencies calculated at CCSD/6-31G(2df,p)
| 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' |
3346 |
3164 |
0.50 |
|
|
|
| 2 |
A' |
3237 |
3060 |
4.38 |
|
|
|
| 3 |
A' |
1761 |
1665 |
119.84 |
|
|
|
| 4 |
A' |
1433 |
1354 |
5.10 |
|
|
|
| 5 |
A' |
1250 |
1182 |
170.47 |
|
|
|
| 6 |
A' |
990 |
936 |
27.03 |
|
|
|
| 7 |
A' |
715 |
676 |
40.39 |
|
|
|
| 8 |
A' |
439 |
415 |
1.78 |
|
|
|
| 9 |
A' |
373 |
353 |
0.13 |
|
|
|
| 10 |
A" |
883 |
835 |
53.08 |
|
|
|
| 11 |
A" |
745 |
704 |
0.29 |
|
|
|
| 12 |
A" |
544 |
514 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7857.9 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 7429.6 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.