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 |
3558 |
3413 |
|
|
|
|
2 |
A |
1250 |
1199 |
|
|
|
|
3 |
A |
964 |
924 |
|
|
|
|
4 |
A |
783 |
751 |
|
|
|
|
5 |
A |
501 |
480 |
|
|
|
|
6 |
B |
3560 |
3415 |
|
|
|
|
7 |
B |
2200 |
2110 |
|
|
|
|
8 |
B |
957 |
918 |
|
|
|
|
9 |
B |
497 |
477 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7134.3 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 6844.0 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.