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' |
1801 |
1735 |
187.98 |
|
|
|
| 2 |
A' |
964 |
929 |
4.97 |
|
|
|
| 3 |
A' |
801 |
771 |
47.25 |
|
|
|
| 4 |
A' |
497 |
479 |
161.17 |
|
|
|
| 5 |
A' |
304 |
293 |
0.11 |
|
|
|
| 6 |
A" |
358 |
345 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2362.5 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 2276.0 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.