Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ
| 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 |
750 |
726 |
54.20 |
|
|
|
| 2 |
A1 |
590 |
571 |
0.96 |
|
|
|
| 3 |
A1 |
357 |
346 |
29.55 |
|
|
|
| 4 |
A1 |
166 |
161 |
1.11 |
|
|
|
| 5 |
A2 |
354 |
343 |
0.00 |
|
|
|
| 6 |
B1 |
740 |
717 |
105.99 |
|
|
|
| 7 |
B1 |
241 |
234 |
14.01 |
|
|
|
| 8 |
B2 |
648 |
627 |
373.95 |
|
|
|
| 9 |
B2 |
389 |
377 |
13.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2117.0 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 2050.7 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.