Vibrational Frequencies calculated at CCD/3-21G*
| 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 |
1940 |
1855 |
256.89 |
|
|
|
| 2 |
A1 |
1153 |
1103 |
161.16 |
|
|
|
| 3 |
A1 |
796 |
761 |
103.43 |
|
|
|
| 4 |
A1 |
705 |
674 |
94.33 |
|
|
|
| 5 |
B1 |
725 |
693 |
55.42 |
|
|
|
| 6 |
B1 |
289 |
277 |
85.10 |
|
|
|
| 7 |
B2 |
1199 |
1147 |
249.29 |
|
|
|
| 8 |
B2 |
694 |
664 |
77.90 |
|
|
|
| 9 |
B2 |
545 |
522 |
6.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4022.8 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3847.8 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.