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 |
1590 |
1546 |
0.00 |
|
|
|
| 2 |
A1 |
709 |
690 |
0.00 |
|
|
|
| 3 |
A1 |
383 |
373 |
0.00 |
|
|
|
| 4 |
B1 |
158 |
154 |
0.00 |
|
|
|
| 5 |
B2 |
2199 |
2138 |
548.02 |
|
|
|
| 6 |
B2 |
1050 |
1021 |
303.50 |
|
|
|
| 7 |
B2 |
556 |
541 |
20.88 |
|
|
|
| 8 |
E |
1316 |
1280 |
203.91 |
|
|
|
| 8 |
E |
1316 |
1280 |
203.91 |
|
|
|
| 9 |
E |
671 |
653 |
55.23 |
|
|
|
| 9 |
E |
671 |
653 |
55.23 |
|
|
|
| 10 |
E |
552 |
537 |
0.57 |
|
|
|
| 10 |
E |
552 |
537 |
0.57 |
|
|
|
| 11 |
E |
75 |
73 |
0.06 |
|
|
|
| 11 |
E |
75 |
73 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5937.0 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 5772.6 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.