Vibrational Frequencies calculated at CCSD(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 |
3770 |
3576 |
|
|
|
|
2 |
A |
3561 |
3378 |
|
|
|
|
3 |
A |
1627 |
1543 |
|
|
|
|
4 |
A |
1579 |
1497 |
|
|
|
|
5 |
A |
1255 |
1191 |
|
|
|
|
6 |
A |
1094 |
1038 |
|
|
|
|
7 |
A |
692 |
656 |
|
|
|
|
8 |
A |
614 |
583 |
|
|
|
|
9 |
A |
367 |
348 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7279.4 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 6904.5 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.