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 |
1279 |
1230 |
173.36 |
|
|
|
| 2 |
A1 |
885 |
851 |
79.47 |
|
|
|
| 3 |
A1 |
533 |
512 |
42.67 |
|
|
|
| 4 |
A1 |
379 |
365 |
0.03 |
|
|
|
| 5 |
A2 |
380 |
365 |
0.00 |
|
|
|
| 6 |
B1 |
970 |
932 |
208.96 |
|
|
|
| 7 |
B1 |
517 |
497 |
38.02 |
|
|
|
| 8 |
B2 |
1511 |
1452 |
234.89 |
|
|
|
| 9 |
B2 |
532 |
511 |
43.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3492.2 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3356.3 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.