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 |
|
A' |
3299 |
3077 |
1.21 |
|
|
|
|
A' |
631 |
589 |
10.64 |
|
|
|
|
A' |
488 |
455 |
16.52 |
|
|
|
|
A' |
190 |
178 |
0.05 |
|
|
|
|
A" |
1224 |
1142 |
64.38 |
|
|
|
|
A" |
767 |
715 |
100.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3300.2 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 3077.8 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.