Vibrational Frequencies calculated at QCISD/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' |
3784 |
3623 |
72.32 |
|
|
|
| 2 |
A' |
1815 |
1738 |
384.88 |
|
|
|
| 3 |
A' |
1419 |
1359 |
289.47 |
|
|
|
| 4 |
A' |
1393 |
1333 |
108.05 |
|
|
|
| 5 |
A' |
959 |
918 |
154.25 |
|
|
|
| 6 |
A' |
693 |
663 |
1.10 |
|
|
|
| 7 |
A' |
614 |
587 |
10.00 |
|
|
|
| 8 |
A" |
794 |
760 |
12.96 |
|
|
|
| 9 |
A" |
492 |
471 |
160.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5980.5 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 5725.7 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.