Vibrational Frequencies calculated at CCSD(T)=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 |
A1 |
3149 |
3034 |
|
|
|
|
2 |
A1 |
2836 |
2733 |
|
|
|
|
3 |
A1 |
1493 |
1438 |
|
|
|
|
4 |
A1 |
1275 |
1229 |
|
|
|
|
5 |
B1 |
723 |
697 |
|
|
|
|
6 |
B1 |
614 |
592 |
|
|
|
|
7 |
B2 |
3197 |
3081 |
|
|
|
|
8 |
B2 |
910 |
877 |
|
|
|
|
9 |
B2 |
382 |
369 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7289.4 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 7024.8 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.