Vibrational Frequencies calculated at CCSD(T)/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' |
3657 |
3468 |
|
|
|
|
| 2 |
A' |
3497 |
3317 |
|
|
|
|
| 3 |
A' |
2940 |
2789 |
|
|
|
|
| 4 |
A' |
1737 |
1648 |
|
|
|
|
| 5 |
A' |
1440 |
1366 |
|
|
|
|
| 6 |
A' |
1425 |
1352 |
|
|
|
|
| 7 |
A' |
1082 |
1026 |
|
|
|
|
| 8 |
A" |
1168 |
1108 |
|
|
|
|
| 9 |
A" |
796 |
755 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8870.9 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8414.0 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.