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 |
808 |
783 |
48.06 |
|
|
|
| 2 |
A1 |
590 |
572 |
0.04 |
|
|
|
| 3 |
A1 |
457 |
443 |
48.10 |
|
|
|
| 4 |
A1 |
134 |
130 |
0.62 |
|
|
|
| 5 |
A2 |
407 |
394 |
0.00 |
|
|
|
| 6 |
B1 |
872 |
845 |
68.67 |
|
|
|
| 7 |
B1 |
327 |
317 |
23.16 |
|
|
|
| 8 |
B2 |
845 |
819 |
306.92 |
|
|
|
| 9 |
B2 |
454 |
440 |
13.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2447.0 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2371.7 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.