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' |
824 |
792 |
248.34 |
|
|
|
| 2 |
A' |
741 |
712 |
38.13 |
|
|
|
| 3 |
A' |
407 |
391 |
14.17 |
|
|
|
| 4 |
A' |
330 |
317 |
12.64 |
|
|
|
| 5 |
A" |
803 |
772 |
94.53 |
|
|
|
| 6 |
A" |
263 |
253 |
1.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1684.1 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1618.6 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.