Vibrational Frequencies calculated at QCISD/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 |
1573 |
1525 |
0.00 |
|
|
|
| 2 |
A1 |
703 |
681 |
0.00 |
|
|
|
| 3 |
A1 |
381 |
369 |
0.00 |
|
|
|
| 4 |
B1 |
156 |
151 |
0.00 |
|
|
|
| 5 |
B2 |
2177 |
2110 |
608.66 |
|
|
|
| 6 |
B2 |
1038 |
1006 |
301.98 |
|
|
|
| 7 |
B2 |
553 |
536 |
21.13 |
|
|
|
| 8 |
E |
1297 |
1257 |
201.96 |
|
|
|
| 8 |
E |
1297 |
1257 |
201.96 |
|
|
|
| 9 |
E |
667 |
647 |
55.38 |
|
|
|
| 9 |
E |
667 |
647 |
55.38 |
|
|
|
| 10 |
E |
549 |
532 |
0.80 |
|
|
|
| 10 |
E |
549 |
532 |
0.80 |
|
|
|
| 11 |
E |
75 |
73 |
0.02 |
|
|
|
| 11 |
E |
75 |
73 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5878.2 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5697.2 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.