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' |
3894 |
3666 |
63.55 |
|
|
|
| 2 |
A' |
3328 |
3133 |
7.22 |
|
|
|
| 3 |
A' |
3202 |
3014 |
4.24 |
|
|
|
| 4 |
A' |
1738 |
1636 |
0.22 |
|
|
|
| 5 |
A' |
1491 |
1404 |
10.92 |
|
|
|
| 6 |
A' |
1377 |
1297 |
83.72 |
|
|
|
| 7 |
A' |
1211 |
1140 |
10.91 |
|
|
|
| 8 |
A' |
943 |
888 |
88.14 |
|
|
|
| 9 |
A' |
535 |
504 |
6.82 |
|
|
|
| 10 |
A" |
984 |
926 |
30.90 |
|
|
|
| 11 |
A" |
804 |
757 |
3.50 |
|
|
|
| 12 |
A" |
412 |
388 |
143.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9960.1 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 9376.4 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.