Vibrational Frequencies calculated at CCSD(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 |
3710 |
3571 |
|
|
|
|
2 |
A |
3508 |
3377 |
|
|
|
|
3 |
A |
1653 |
1591 |
|
|
|
|
4 |
A |
1598 |
1538 |
|
|
|
|
5 |
A |
1273 |
1226 |
|
|
|
|
6 |
A |
1094 |
1053 |
|
|
|
|
7 |
A |
694 |
668 |
|
|
|
|
8 |
A |
623 |
600 |
|
|
|
|
9 |
A |
435 |
419 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7293.8 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 7021.0 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.