Vibrational Frequencies calculated at CCSD=FULL/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 |
2034 |
1928 |
460.85 |
|
|
|
2 |
A1 |
1015 |
962 |
57.94 |
|
|
|
3 |
A1 |
603 |
572 |
5.88 |
|
|
|
4 |
B1 |
815 |
773 |
40.11 |
|
|
|
5 |
B2 |
1333 |
1264 |
414.65 |
|
|
|
6 |
B2 |
645 |
612 |
9.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3222.6 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 3055.4 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.