Vibrational Frequencies calculated at QCISD(T)/TZVP
| 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 |
702 |
676 |
|
|
|
|
| 2 |
A1 |
540 |
520 |
|
|
|
|
| 3 |
A1 |
350 |
337 |
|
|
|
|
| 4 |
A1 |
172 |
165 |
|
|
|
|
| 5 |
A2 |
368 |
354 |
|
|
|
|
| 6 |
B1 |
693 |
668 |
|
|
|
|
| 7 |
B1 |
245 |
236 |
|
|
|
|
| 8 |
B2 |
599 |
577 |
|
|
|
|
| 9 |
B2 |
404 |
390 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2036.1 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1961.2 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.