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 |
3523 |
3395 |
|
|
|
|
2 |
A1 |
1556 |
1500 |
|
|
|
|
3 |
A1 |
833 |
803 |
|
|
|
|
4 |
B1 |
439 |
423 |
|
|
|
|
5 |
B2 |
3571 |
3442 |
|
|
|
|
6 |
B2 |
359 |
346 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5140.9 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 4954.3 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.