Vibrational Frequencies calculated at QCISD/aug-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 |
A' |
1338 |
1288 |
156.36 |
|
|
|
| 2 |
A' |
830 |
798 |
183.48 |
|
|
|
| 3 |
A' |
533 |
513 |
24.80 |
|
|
|
| 4 |
A' |
380 |
365 |
4.71 |
|
|
|
| 5 |
A" |
772 |
743 |
210.83 |
|
|
|
| 6 |
A" |
392 |
378 |
4.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2122.0 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 2042.3 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.