Vibrational Frequencies calculated at QCISD/aug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
848 |
816 |
9.46 |
|
|
|
| 2 |
A |
673 |
647 |
3.86 |
|
|
|
| 3 |
A |
346 |
333 |
0.22 |
|
|
|
| 4 |
A |
117 |
113 |
0.36 |
|
|
|
| 5 |
B |
708 |
681 |
12.20 |
|
|
|
| 6 |
B |
461 |
444 |
0.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1576.3 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 1517.0 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.