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 |
949 |
907 |
111.86 |
|
|
|
| 2 |
A1 |
661 |
632 |
2.00 |
|
|
|
| 3 |
A1 |
546 |
522 |
41.92 |
|
|
|
| 4 |
A1 |
224 |
214 |
0.38 |
|
|
|
| 5 |
A2 |
475 |
454 |
0.00 |
|
|
|
| 6 |
B1 |
953 |
911 |
126.07 |
|
|
|
| 7 |
B1 |
369 |
352 |
17.12 |
|
|
|
| 8 |
B2 |
926 |
885 |
493.14 |
|
|
|
| 9 |
B2 |
548 |
525 |
15.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2824.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2701.4 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.