Vibrational Frequencies calculated at QCISD/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' |
1797 |
1741 |
205.34 |
|
|
|
| 2 |
A' |
957 |
927 |
6.67 |
|
|
|
| 3 |
A' |
788 |
763 |
46.47 |
|
|
|
| 4 |
A' |
446 |
432 |
148.20 |
|
|
|
| 5 |
A' |
294 |
284 |
0.06 |
|
|
|
| 6 |
A" |
350 |
339 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2315.4 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 2242.9 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.