Vibrational Frequencies calculated at QCISD/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 |
A1 |
1256 |
1205 |
502.55 |
|
|
|
2 |
A1 |
702 |
673 |
27.63 |
|
|
|
3 |
A1 |
432 |
414 |
8.27 |
|
|
|
4 |
B1 |
615 |
590 |
56.62 |
|
|
|
5 |
B2 |
1438 |
1379 |
326.97 |
|
|
|
6 |
B2 |
349 |
335 |
3.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2395.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2298.1 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.