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 |
860 |
809 |
9.58 |
|
|
|
| 2 |
A |
685 |
644 |
4.43 |
|
|
|
| 3 |
A |
350 |
329 |
0.21 |
|
|
|
| 4 |
A |
118 |
111 |
0.32 |
|
|
|
| 5 |
B |
713 |
671 |
12.21 |
|
|
|
| 6 |
B |
465 |
438 |
0.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1595.1 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 1501.4 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.