Vibrational Frequencies calculated at CCSD/6-311G*
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' |
3790 |
3613 |
74.45 |
|
|
|
2 |
A' |
1842 |
1756 |
403.37 |
|
|
|
3 |
A' |
1430 |
1363 |
301.05 |
|
|
|
4 |
A' |
1409 |
1344 |
96.62 |
|
|
|
5 |
A' |
976 |
931 |
151.19 |
|
|
|
6 |
A' |
702 |
670 |
0.47 |
|
|
|
7 |
A' |
620 |
591 |
10.39 |
|
|
|
8 |
A" |
800 |
762 |
13.15 |
|
|
|
9 |
A" |
494 |
471 |
161.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6031.3 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5750.8 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.