Vibrational Frequencies calculated at CID/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 |
1474 |
1371 |
278.20 |
|
|
|
| 2 |
A1 |
882 |
821 |
40.24 |
|
|
|
| 3 |
A1 |
717 |
668 |
2.71 |
|
|
|
| 4 |
A1 |
590 |
549 |
55.06 |
|
|
|
| 5 |
A1 |
178 |
166 |
0.17 |
|
|
|
| 6 |
A2 |
580 |
539 |
0.00 |
|
|
|
| 7 |
B1 |
1060 |
986 |
258.77 |
|
|
|
| 8 |
B1 |
581 |
541 |
49.10 |
|
|
|
| 9 |
B1 |
289 |
269 |
0.88 |
|
|
|
| 10 |
B2 |
1037 |
965 |
456.09 |
|
|
|
| 11 |
B2 |
662 |
616 |
68.55 |
|
|
|
| 12 |
B2 |
573 |
533 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4311.7 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4012.1 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.