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' |
3155 |
3039 |
12.92 |
|
|
|
| 2 |
A' |
1462 |
1409 |
4.92 |
|
|
|
| 3 |
A' |
1151 |
1109 |
124.12 |
|
|
|
| 4 |
A' |
638 |
615 |
36.24 |
|
|
|
| 5 |
A" |
3314 |
3193 |
6.90 |
|
|
|
| 6 |
A" |
1169 |
1126 |
8.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5444.4 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5245.1 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.