Vibrational Frequencies calculated at QCISD(T)/Def2TZVPP
| 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 |
3845 |
3845 |
|
|
|
|
| 2 |
A |
3151 |
3151 |
|
|
|
|
| 3 |
A |
3062 |
3062 |
|
|
|
|
| 4 |
A |
1547 |
1547 |
|
|
|
|
| 5 |
A |
1468 |
1468 |
|
|
|
|
| 6 |
A |
1418 |
1418 |
|
|
|
|
| 7 |
A |
1286 |
1286 |
|
|
|
|
| 8 |
A |
1151 |
1151 |
|
|
|
|
| 9 |
A |
1084 |
1084 |
|
|
|
|
| 10 |
A |
1038 |
1038 |
|
|
|
|
| 11 |
A |
546 |
546 |
|
|
|
|
| 12 |
A |
385 |
385 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9990.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9990.6 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.