Vibrational Frequencies calculated at QCISD/6-31+G**
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' |
638 |
603 |
0.00 |
|
|
|
2 |
A2" |
242i |
229i |
453.80 |
|
|
|
3 |
E' |
814 |
770 |
66.88 |
|
|
|
3 |
E' |
814 |
770 |
66.92 |
|
|
|
4 |
E' |
172 |
163 |
59.40 |
|
|
|
4 |
E' |
172 |
163 |
59.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1184.0 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1119.4 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.