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' |
3506 |
3301 |
5.76 |
|
|
|
2 |
A' |
3233 |
3044 |
38.79 |
|
|
|
3 |
A' |
3125 |
2942 |
39.19 |
|
|
|
4 |
A' |
1733 |
1632 |
16.89 |
|
|
|
5 |
A' |
1528 |
1439 |
3.85 |
|
|
|
6 |
A' |
1412 |
1330 |
40.11 |
|
|
|
7 |
A' |
1096 |
1032 |
37.33 |
|
|
|
8 |
A" |
1186 |
1116 |
49.50 |
|
|
|
9 |
A" |
1099 |
1034 |
9.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8959.0 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8434.0 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.