Vibrational Frequencies calculated at QCISD(T)/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 |
1770 |
1698 |
|
|
|
|
| 2 |
A1 |
1203 |
1154 |
|
|
|
|
| 3 |
A1 |
568 |
545 |
|
|
|
|
| 4 |
A1 |
330 |
317 |
|
|
|
|
| 5 |
A1 |
168 |
161 |
|
|
|
|
| 6 |
A2 |
489 |
469 |
|
|
|
|
| 7 |
A2 |
146 |
141 |
|
|
|
|
| 8 |
B1 |
335 |
322 |
|
|
|
|
| 9 |
B2 |
1249 |
1198 |
|
|
|
|
| 10 |
B2 |
970 |
931 |
|
|
|
|
| 11 |
B2 |
434 |
416 |
|
|
|
|
| 12 |
B2 |
417 |
400 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4039.7 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3875.3 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.