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 |
1981 |
1873 |
400.54 |
|
|
|
| 2 |
A1 |
1140 |
1078 |
123.64 |
|
|
|
| 3 |
A1 |
898 |
849 |
165.87 |
|
|
|
| 4 |
A1 |
758 |
717 |
75.59 |
|
|
|
| 5 |
B1 |
819 |
775 |
37.81 |
|
|
|
| 6 |
B1 |
307 |
290 |
75.85 |
|
|
|
| 7 |
B2 |
1256 |
1187 |
408.63 |
|
|
|
| 8 |
B2 |
804 |
760 |
56.67 |
|
|
|
| 9 |
B2 |
590 |
558 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4276.6 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 4043.5 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.