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' |
3196 |
3009 |
35.10 |
|
|
|
| 2 |
A' |
1914 |
1802 |
233.17 |
|
|
|
| 3 |
A' |
1435 |
1351 |
3.31 |
|
|
|
| 4 |
A' |
1134 |
1068 |
227.56 |
|
|
|
| 5 |
A' |
669 |
630 |
21.48 |
|
|
|
| 6 |
A" |
1056 |
994 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4701.9 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4426.4 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.