Vibrational Frequencies calculated at CID/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 |
1937 |
1789 |
190.14 |
|
|
|
| 2 |
A1 |
1118 |
1033 |
192.85 |
|
|
|
| 3 |
A1 |
662 |
612 |
3.39 |
|
|
|
| 4 |
A1 |
461 |
425 |
0.97 |
|
|
|
| 5 |
A1 |
276 |
255 |
0.08 |
|
|
|
| 6 |
A2 |
167 |
154 |
0.00 |
|
|
|
| 7 |
B1 |
662 |
612 |
15.32 |
|
|
|
| 8 |
B1 |
356 |
329 |
0.16 |
|
|
|
| 9 |
B2 |
1463 |
1352 |
139.63 |
|
|
|
| 10 |
B2 |
1079 |
997 |
113.90 |
|
|
|
| 11 |
B2 |
488 |
451 |
0.47 |
|
|
|
| 12 |
B2 |
200 |
184 |
2.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4434.1 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 4095.8 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.