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 |
1852 |
1745 |
129.79 |
|
|
|
| 2 |
A1 |
1058 |
997 |
177.47 |
|
|
|
| 3 |
A1 |
631 |
594 |
2.81 |
|
|
|
| 4 |
A1 |
442 |
417 |
1.82 |
|
|
|
| 5 |
A1 |
268 |
252 |
0.23 |
|
|
|
| 6 |
A2 |
156 |
147 |
0.00 |
|
|
|
| 7 |
B1 |
571 |
538 |
8.95 |
|
|
|
| 8 |
B1 |
319 |
301 |
0.14 |
|
|
|
| 9 |
B2 |
1367 |
1288 |
148.43 |
|
|
|
| 10 |
B2 |
1037 |
977 |
112.02 |
|
|
|
| 11 |
B2 |
462 |
436 |
0.27 |
|
|
|
| 12 |
B2 |
191 |
180 |
2.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4176.7 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3935.7 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.