Vibrational Frequencies calculated at CCSD/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 |
3217 |
3028 |
8.00 |
|
|
|
2 |
A |
1336 |
1257 |
66.76 |
|
|
|
3 |
A |
1218 |
1146 |
175.41 |
|
|
|
4 |
A |
871 |
820 |
54.96 |
|
|
|
5 |
A |
761 |
716 |
23.02 |
|
|
|
6 |
A |
415 |
390 |
1.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3908.1 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 3678.3 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.