Vibrational Frequencies calculated at QCISD(T)/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' |
3818 |
3676 |
|
|
|
|
| 2 |
A' |
3238 |
3118 |
|
|
|
|
| 3 |
A' |
3104 |
2989 |
|
|
|
|
| 4 |
A' |
1684 |
1621 |
|
|
|
|
| 5 |
A' |
1471 |
1416 |
|
|
|
|
| 6 |
A' |
1373 |
1321 |
|
|
|
|
| 7 |
A' |
1195 |
1151 |
|
|
|
|
| 8 |
A' |
933 |
898 |
|
|
|
|
| 9 |
A' |
535 |
515 |
|
|
|
|
| 10 |
A" |
933 |
898 |
|
|
|
|
| 11 |
A" |
787 |
757 |
|
|
|
|
| 12 |
A" |
421 |
405 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9745.3 cm
-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 9382.7 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.