Vibrational Frequencies calculated at QCISD/3-21G
| 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' |
1368 |
1326 |
163.10 |
|
|
|
| 2 |
A' |
1285 |
1245 |
140.73 |
|
|
|
| 3 |
A' |
1081 |
1047 |
131.48 |
|
|
|
| 4 |
A' |
723 |
701 |
11.64 |
|
|
|
| 5 |
A' |
634 |
614 |
18.97 |
|
|
|
| 6 |
A' |
349 |
339 |
14.40 |
|
|
|
| 7 |
A' |
227 |
220 |
1.16 |
|
|
|
| 8 |
A" |
456 |
442 |
6.15 |
|
|
|
| 9 |
A" |
151 |
146 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3137.0 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 3040.4 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.