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 |
3151 |
2954 |
46.25 |
|
|
|
| 2 |
A1 |
1615 |
1514 |
6.28 |
|
|
|
| 3 |
A1 |
1165 |
1093 |
101.45 |
|
|
|
| 4 |
A1 |
531 |
498 |
5.94 |
|
|
|
| 5 |
A2 |
1315 |
1233 |
0.00 |
|
|
|
| 6 |
B1 |
3226 |
3025 |
62.55 |
|
|
|
| 7 |
B1 |
1223 |
1147 |
24.09 |
|
|
|
| 8 |
B2 |
1535 |
1440 |
51.13 |
|
|
|
| 9 |
B2 |
1190 |
1116 |
195.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7475.8 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 7009.3 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.