Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVTZ
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' |
1797 |
1709 |
220.18 |
|
|
|
2 |
A' |
910 |
866 |
19.46 |
|
|
|
3 |
A' |
694 |
660 |
41.66 |
|
|
|
4 |
A' |
585 |
557 |
157.19 |
|
|
|
5 |
A' |
278 |
264 |
0.01 |
|
|
|
6 |
A" |
363 |
345 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2313.5 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 2200.1 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.