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 |
2680 |
2576 |
11.08 |
|
|
|
| 2 |
A |
947 |
910 |
1.53 |
|
|
|
| 3 |
A |
511 |
491 |
0.19 |
|
|
|
| 4 |
A |
454 |
436 |
18.14 |
|
|
|
| 5 |
B |
2682 |
2577 |
14.83 |
|
|
|
| 6 |
B |
953 |
916 |
11.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4112.8 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3952.8 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.