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' |
1314 |
1263 |
135.61 |
|
|
|
| 2 |
A' |
1078 |
1036 |
204.91 |
|
|
|
| 3 |
A' |
776 |
746 |
63.27 |
|
|
|
| 4 |
A' |
733 |
704 |
27.65 |
|
|
|
| 5 |
A' |
568 |
546 |
2.40 |
|
|
|
| 6 |
A' |
396 |
381 |
0.29 |
|
|
|
| 7 |
A' |
238 |
229 |
0.04 |
|
|
|
| 8 |
A" |
599 |
576 |
11.45 |
|
|
|
| 9 |
A" |
101 |
97 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2901.8 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2788.9 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.