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' |
1145 |
1109 |
216.77 |
|
|
|
2 |
A' |
631 |
611 |
7.95 |
|
|
|
3 |
A' |
467 |
452 |
0.66 |
|
|
|
4 |
A' |
285 |
276 |
0.00 |
|
|
|
5 |
A" |
937 |
908 |
265.37 |
|
|
|
6 |
A" |
380 |
368 |
0.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1922.1 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 1861.9 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.