Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVDZ
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 |
1303 |
1265 |
|
|
|
|
2 |
A |
604 |
586 |
|
|
|
|
3 |
A |
353 |
343 |
|
|
|
|
4 |
A |
181 |
176 |
|
|
|
|
5 |
B |
614 |
596 |
|
|
|
|
6 |
B |
452 |
439 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1753.3 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 1702.8 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.