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 |
3689 |
3476 |
28.08 |
|
|
|
| 2 |
A1 |
2664 |
2510 |
111.06 |
|
|
|
| 3 |
A1 |
1700 |
1602 |
91.41 |
|
|
|
| 4 |
A1 |
1393 |
1313 |
81.29 |
|
|
|
| 5 |
A1 |
1188 |
1120 |
2.03 |
|
|
|
| 6 |
A2 |
866 |
816 |
0.00 |
|
|
|
| 7 |
B1 |
1036 |
977 |
31.05 |
|
|
|
| 8 |
B1 |
605 |
570 |
248.42 |
|
|
|
| 9 |
B2 |
3797 |
3578 |
30.39 |
|
|
|
| 10 |
B2 |
2745 |
2587 |
188.79 |
|
|
|
| 11 |
B2 |
1168 |
1100 |
48.58 |
|
|
|
| 12 |
B2 |
762 |
718 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10806.4 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 10182.9 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.