Vibrational Frequencies calculated at CCSD(T)/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' |
3150 |
3032 |
|
|
|
|
| 2 |
A' |
1135 |
1093 |
|
|
|
|
| 3 |
A' |
1016 |
978 |
|
|
|
|
| 4 |
A' |
525 |
506 |
|
|
|
|
| 5 |
A" |
1316 |
1266 |
|
|
|
|
| 6 |
A" |
1156 |
1113 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4149.2 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3993.6 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.