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 |
1843 |
1744 |
0.06 |
|
|
|
| 2 |
A1 |
1075 |
1018 |
43.93 |
|
|
|
| 3 |
A1 |
478 |
453 |
1.70 |
|
|
|
| 4 |
A1 |
274 |
259 |
0.44 |
|
|
|
| 5 |
A2 |
230 |
218 |
0.00 |
|
|
|
| 6 |
B1 |
141 |
134 |
0.02 |
|
|
|
| 7 |
B2 |
1791 |
1695 |
327.80 |
|
|
|
| 8 |
B2 |
764 |
723 |
20.28 |
|
|
|
| 9 |
B2 |
602 |
569 |
821.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3598.8 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3406.2 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.