Vibrational Frequencies calculated at CCSD/6-31G**
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' |
3526 |
3288 |
1.21 |
|
|
|
2 |
A' |
1657 |
1545 |
22.77 |
|
|
|
3 |
A' |
1133 |
1057 |
68.45 |
|
|
|
4 |
A' |
705 |
657 |
3.11 |
|
|
|
5 |
A" |
3633 |
3388 |
3.72 |
|
|
|
6 |
A" |
1234 |
1150 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5943.8 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5543.2 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.