Vibrational Frequencies calculated at CCD/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 |
1323 |
1265 |
182.27 |
|
|
|
| 2 |
A1 |
909 |
869 |
89.15 |
|
|
|
| 3 |
A1 |
549 |
525 |
45.70 |
|
|
|
| 4 |
A1 |
387 |
370 |
0.06 |
|
|
|
| 5 |
A2 |
386 |
370 |
0.00 |
|
|
|
| 6 |
B1 |
983 |
940 |
217.74 |
|
|
|
| 7 |
B1 |
532 |
509 |
40.46 |
|
|
|
| 8 |
B2 |
1560 |
1492 |
280.29 |
|
|
|
| 9 |
B2 |
544 |
521 |
46.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3585.8 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3429.8 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.