Vibrational Frequencies calculated at CCSD/6-31G(2df,p)
| 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 |
815 |
770 |
52.31 |
|
|
|
| 2 |
A1 |
637 |
603 |
0.47 |
|
|
|
| 3 |
A1 |
410 |
387 |
31.24 |
|
|
|
| 4 |
A1 |
192 |
182 |
0.57 |
|
|
|
| 5 |
A2 |
404 |
382 |
0.00 |
|
|
|
| 6 |
B1 |
803 |
759 |
93.51 |
|
|
|
| 7 |
B1 |
278 |
263 |
11.36 |
|
|
|
| 8 |
B2 |
713 |
674 |
307.51 |
|
|
|
| 9 |
B2 |
441 |
417 |
18.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2346.0 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 2218.1 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.