Vibrational Frequencies calculated at QCISD/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 |
A1 |
1385 |
1323 |
195.20 |
|
|
|
| 2 |
A1 |
890 |
850 |
235.46 |
|
|
|
| 3 |
A1 |
648 |
619 |
28.20 |
|
|
|
| 4 |
B1 |
796 |
761 |
14.83 |
|
|
|
| 5 |
B2 |
1852 |
1769 |
551.19 |
|
|
|
| 6 |
B2 |
605 |
578 |
2.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3087.6 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2950.2 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.