Vibrational Frequencies calculated at QCISD(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' |
1761 |
1689 |
|
|
|
|
| 2 |
A' |
1319 |
1266 |
|
|
|
|
| 3 |
A' |
796 |
764 |
|
|
|
|
| 4 |
A' |
724 |
695 |
|
|
|
|
| 5 |
A' |
554 |
532 |
|
|
|
|
| 6 |
A' |
380 |
365 |
|
|
|
|
| 7 |
A' |
215 |
206 |
|
|
|
|
| 8 |
A" |
703 |
675 |
|
|
|
|
| 9 |
A" |
110 |
106 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3281.6 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3148.0 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.