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 |
A |
3204 |
3029 |
1.95 |
|
|
|
2 |
A |
1378 |
1303 |
16.06 |
|
|
|
3 |
A |
1268 |
1199 |
66.45 |
|
|
|
4 |
A |
1167 |
1104 |
149.18 |
|
|
|
5 |
A |
820 |
775 |
171.35 |
|
|
|
6 |
A |
693 |
656 |
32.72 |
|
|
|
7 |
A |
434 |
411 |
0.81 |
|
|
|
8 |
A |
330 |
312 |
0.36 |
|
|
|
9 |
A |
232 |
220 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4763.2 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 4503.6 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.