Vibrational Frequencies calculated at CCD/6-31G**
| 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 |
3298 |
3092 |
16.26 |
|
|
|
| 2 |
A1 |
2317 |
2173 |
463.69 |
|
|
|
| 3 |
A1 |
1501 |
1407 |
24.52 |
|
|
|
| 4 |
A1 |
1237 |
1160 |
1.32 |
|
|
|
| 5 |
B1 |
586 |
550 |
2.82 |
|
|
|
| 6 |
B1 |
371 |
348 |
143.80 |
|
|
|
| 7 |
B2 |
3434 |
3219 |
0.45 |
|
|
|
| 8 |
B2 |
1151 |
1079 |
2.59 |
|
|
|
| 9 |
B2 |
433 |
406 |
1.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7163.9 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 6716.9 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.