Vibrational Frequencies calculated at CCSD=FULL/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 |
2054 |
1934 |
416.99 |
|
|
|
| 2 |
A1 |
1032 |
972 |
47.17 |
|
|
|
| 3 |
A1 |
604 |
569 |
5.67 |
|
|
|
| 4 |
B1 |
866 |
816 |
37.65 |
|
|
|
| 5 |
B2 |
1372 |
1292 |
371.01 |
|
|
|
| 6 |
B2 |
649 |
611 |
11.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3288.8 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 3096.7 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.