Vibrational Frequencies calculated at CCD/6-31+G**
| 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 |
3202 |
3017 |
9.87 |
|
|
|
| 2 |
A1 |
1518 |
1430 |
0.25 |
|
|
|
| 3 |
A1 |
747 |
704 |
12.13 |
|
|
|
| 4 |
A1 |
297 |
280 |
0.63 |
|
|
|
| 5 |
A2 |
1226 |
1156 |
0.00 |
|
|
|
| 6 |
B1 |
3280 |
3091 |
0.27 |
|
|
|
| 7 |
B1 |
945 |
890 |
1.01 |
|
|
|
| 8 |
B2 |
1373 |
1294 |
62.51 |
|
|
|
| 9 |
B2 |
818 |
771 |
112.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6702.3 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 6315.6 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.