Vibrational Frequencies calculated at QCISD/6-31G
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' |
887 |
854 |
30.52 |
|
|
|
2 |
A' |
674 |
649 |
67.42 |
|
|
|
3 |
A' |
359 |
346 |
33.09 |
|
|
|
4 |
A' |
234 |
226 |
4.13 |
|
|
|
5 |
A" |
677 |
652 |
79.86 |
|
|
|
6 |
A" |
263 |
254 |
7.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1546.7 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1490.4 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.