Vibrational Frequencies calculated at CCSD/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 |
821 |
791 |
12.42 |
|
|
|
| 2 |
A |
639 |
616 |
8.13 |
|
|
|
| 3 |
A |
341 |
329 |
0.00 |
|
|
|
| 4 |
A |
120 |
116 |
0.30 |
|
|
|
| 5 |
B |
679 |
654 |
16.88 |
|
|
|
| 6 |
B |
448 |
431 |
2.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1523.5 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 1467.8 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.