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 |
3204 |
3105 |
4.09 |
|
|
|
| 2 |
A1 |
1788 |
1733 |
155.09 |
|
|
|
| 3 |
A1 |
1490 |
1444 |
0.33 |
|
|
|
| 4 |
A1 |
916 |
888 |
47.84 |
|
|
|
| 5 |
A1 |
519 |
503 |
6.73 |
|
|
|
| 6 |
A2 |
743 |
720 |
0.00 |
|
|
|
| 7 |
B1 |
899 |
872 |
98.46 |
|
|
|
| 8 |
B1 |
612 |
593 |
6.35 |
|
|
|
| 9 |
B2 |
3298 |
3196 |
0.00 |
|
|
|
| 10 |
B2 |
1374 |
1331 |
147.97 |
|
|
|
| 11 |
B2 |
997 |
967 |
6.56 |
|
|
|
| 12 |
B2 |
429 |
416 |
1.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8134.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7884.2 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.