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' |
3233 |
3113 |
|
|
|
|
| 2 |
A' |
3203 |
3084 |
|
|
|
|
| 3 |
A' |
1705 |
1642 |
|
|
|
|
| 4 |
A' |
1370 |
1319 |
|
|
|
|
| 5 |
A' |
1267 |
1220 |
|
|
|
|
| 6 |
A' |
1086 |
1045 |
|
|
|
|
| 7 |
A' |
820 |
789 |
|
|
|
|
| 8 |
A' |
661 |
636 |
|
|
|
|
| 9 |
A' |
199 |
191 |
|
|
|
|
| 10 |
A" |
848 |
817 |
|
|
|
|
| 11 |
A" |
746 |
718 |
|
|
|
|
| 12 |
A" |
442 |
426 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7789.6 cm
-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 7499.9 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.