Vibrational Frequencies calculated at QCISD/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 |
1529 |
1473 |
0.00 |
|
|
|
| 2 |
A1 |
669 |
645 |
0.00 |
|
|
|
| 3 |
A1 |
359 |
346 |
0.00 |
|
|
|
| 4 |
B1 |
153 |
148 |
0.00 |
|
|
|
| 5 |
B2 |
2152 |
2074 |
574.21 |
|
|
|
| 6 |
B2 |
977 |
941 |
305.51 |
|
|
|
| 7 |
B2 |
518 |
499 |
23.54 |
|
|
|
| 8 |
E |
1219 |
1175 |
211.72 |
|
|
|
| 8 |
E |
1219 |
1175 |
211.72 |
|
|
|
| 9 |
E |
588 |
566 |
33.76 |
|
|
|
| 9 |
E |
588 |
566 |
33.76 |
|
|
|
| 10 |
E |
507 |
489 |
2.75 |
|
|
|
| 10 |
E |
507 |
489 |
2.75 |
|
|
|
| 11 |
E |
75 |
73 |
0.75 |
|
|
|
| 11 |
E |
75 |
73 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5568.0 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 5365.3 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.