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 |
1725 |
1663 |
277.17 |
|
|
|
| 2 |
A1 |
374 |
361 |
10.22 |
|
|
|
| 3 |
A1 |
167 |
161 |
0.03 |
|
|
|
| 4 |
B1 |
488 |
470 |
5.78 |
|
|
|
| 5 |
B2 |
690 |
665 |
421.74 |
|
|
|
| 6 |
B2 |
328 |
316 |
3.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1885.9 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1817.3 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.