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' |
3190 |
3038 |
1.06 |
|
|
|
| 2 |
A' |
3092 |
2945 |
36.04 |
|
|
|
| 3 |
A' |
1997 |
1902 |
156.63 |
|
|
|
| 4 |
A' |
1536 |
1463 |
0.42 |
|
|
|
| 5 |
A' |
1228 |
1169 |
15.30 |
|
|
|
| 6 |
A' |
956 |
910 |
358.91 |
|
|
|
| 7 |
A' |
736 |
701 |
76.84 |
|
|
|
| 8 |
A' |
474 |
452 |
22.35 |
|
|
|
| 9 |
A" |
3297 |
3140 |
5.34 |
|
|
|
| 10 |
A" |
1171 |
1115 |
7.12 |
|
|
|
| 11 |
A" |
965 |
919 |
8.31 |
|
|
|
| 12 |
A" |
334 |
318 |
4.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9488.1 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 9035.6 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.