Vibrational Frequencies calculated at CID/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 |
1712 |
1581 |
0.00 |
|
|
|
| 2 |
A1 |
779 |
719 |
0.00 |
|
|
|
| 3 |
A1 |
410 |
379 |
0.00 |
|
|
|
| 4 |
B1 |
169 |
156 |
0.00 |
|
|
|
| 5 |
B2 |
2286 |
2111 |
1057.63 |
|
|
|
| 6 |
B2 |
1129 |
1043 |
558.10 |
|
|
|
| 7 |
B2 |
603 |
557 |
21.92 |
|
|
|
| 8 |
E |
1398 |
1291 |
305.53 |
|
|
|
| 8 |
E |
1398 |
1291 |
305.53 |
|
|
|
| 9 |
E |
686 |
634 |
45.19 |
|
|
|
| 9 |
E |
686 |
634 |
45.19 |
|
|
|
| 10 |
E |
588 |
543 |
1.37 |
|
|
|
| 10 |
E |
588 |
543 |
1.37 |
|
|
|
| 11 |
E |
97 |
90 |
0.03 |
|
|
|
| 11 |
E |
97 |
90 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6312.1 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 5830.5 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.