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' |
3148 |
3148 |
35.54 |
|
|
|
2 |
A' |
1928 |
1928 |
260.17 |
|
|
|
3 |
A' |
1422 |
1422 |
3.35 |
|
|
|
4 |
A' |
1128 |
1128 |
253.13 |
|
|
|
5 |
A' |
686 |
686 |
23.23 |
|
|
|
6 |
A" |
1063 |
1063 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4687.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4687.3 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.