Vibrational Frequencies calculated at QCISD/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
703 |
681 |
0.00 |
|
|
|
| 2 |
Ag |
513 |
497 |
0.00 |
|
|
|
| 3 |
B1u |
533 |
517 |
30.44 |
|
|
|
| 4 |
B2u |
734i |
711i |
193.52 |
|
|
|
| 5 |
B3g |
765 |
742 |
0.00 |
|
|
|
| 6 |
B3u |
283 |
274 |
12.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1031.3 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 999.6 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.