Vibrational Frequencies calculated at QCISD(T)=FULL/daug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3632 |
3632 |
|
|
|
|
| 2 |
A1 |
2584 |
2584 |
|
|
|
|
| 3 |
A1 |
1663 |
1663 |
|
|
|
|
| 4 |
A1 |
1368 |
1368 |
|
|
|
|
| 5 |
A1 |
1161 |
1161 |
|
|
|
|
| 6 |
A2 |
859 |
859 |
|
|
|
|
| 7 |
B1 |
1021 |
1021 |
|
|
|
|
| 8 |
B1 |
642 |
642 |
|
|
|
|
| 9 |
B2 |
3707 |
3707 |
|
|
|
|
| 10 |
B2 |
2663 |
2663 |
|
|
|
|
| 11 |
B2 |
1134 |
1134 |
|
|
|
|
| 12 |
B2 |
728 |
728 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10580.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10580.1 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.