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 |
A1 |
1385 |
1331 |
1.01 |
|
|
|
| 2 |
A1 |
919 |
884 |
25.18 |
|
|
|
| 3 |
A1 |
405 |
389 |
0.00 |
|
|
|
| 4 |
A1 |
211 |
202 |
0.24 |
|
|
|
| 5 |
A2 |
186 |
179 |
0.00 |
|
|
|
| 6 |
B1 |
107 |
103 |
0.00 |
|
|
|
| 7 |
B2 |
1327 |
1275 |
243.84 |
|
|
|
| 8 |
B2 |
660 |
634 |
508.24 |
|
|
|
| 9 |
B2 |
598 |
575 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2898.3 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2785.5 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.