Vibrational Frequencies calculated at CCD/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 |
1405 |
1330 |
243.28 |
|
|
|
| 2 |
A1 |
810 |
766 |
51.03 |
|
|
|
| 3 |
A1 |
646 |
612 |
2.24 |
|
|
|
| 4 |
A1 |
558 |
528 |
34.73 |
|
|
|
| 5 |
A1 |
180 |
170 |
0.02 |
|
|
|
| 6 |
A2 |
546 |
517 |
0.00 |
|
|
|
| 7 |
B1 |
956 |
905 |
246.14 |
|
|
|
| 8 |
B1 |
553 |
523 |
28.72 |
|
|
|
| 9 |
B1 |
276 |
262 |
0.35 |
|
|
|
| 10 |
B2 |
929 |
879 |
449.69 |
|
|
|
| 11 |
B2 |
624 |
590 |
39.30 |
|
|
|
| 12 |
B2 |
537 |
508 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4009.5 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3794.9 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.