Vibrational Frequencies calculated at QCISD(T)/TZVP
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' |
1726 |
1663 |
|
|
|
|
2 |
A' |
1293 |
1245 |
|
|
|
|
3 |
A' |
807 |
777 |
|
|
|
|
4 |
A' |
730 |
703 |
|
|
|
|
5 |
A' |
540 |
520 |
|
|
|
|
6 |
A' |
377 |
363 |
|
|
|
|
7 |
A' |
207 |
199 |
|
|
|
|
8 |
A" |
675 |
651 |
|
|
|
|
9 |
A" |
94 |
91 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3224.4 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 3105.8 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.