Vibrational Frequencies calculated at CCSD/6-31G*
| 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 |
1869 |
1765 |
453.29 |
|
|
|
| 2 |
A1 |
933 |
881 |
93.37 |
|
|
|
| 3 |
A1 |
833 |
786 |
13.94 |
|
|
|
| 4 |
A1 |
545 |
515 |
97.61 |
|
|
|
| 5 |
B1 |
817 |
772 |
24.76 |
|
|
|
| 6 |
B1 |
166 |
157 |
47.26 |
|
|
|
| 7 |
B2 |
1078 |
1018 |
525.72 |
|
|
|
| 8 |
B2 |
694 |
656 |
0.30 |
|
|
|
| 9 |
B2 |
506 |
478 |
2.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3720.6 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3513.4 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.