Vibrational Frequencies calculated at QCISD/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 |
1256 |
1197 |
171.76 |
|
|
|
| 2 |
A1 |
854 |
813 |
109.58 |
|
|
|
| 3 |
A1 |
529 |
504 |
34.30 |
|
|
|
| 4 |
A1 |
362 |
345 |
0.01 |
|
|
|
| 5 |
A2 |
357 |
340 |
0.00 |
|
|
|
| 6 |
B1 |
910 |
867 |
234.26 |
|
|
|
| 7 |
B1 |
511 |
487 |
29.42 |
|
|
|
| 8 |
B2 |
1490 |
1419 |
260.66 |
|
|
|
| 9 |
B2 |
517 |
493 |
37.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3393.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3231.7 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.