Vibrational Frequencies calculated at QCISD(T)=FULL/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 |
1991 |
1909 |
|
|
|
|
| 2 |
A1 |
965 |
926 |
|
|
|
|
| 3 |
A1 |
581 |
557 |
|
|
|
|
| 4 |
B1 |
776 |
744 |
|
|
|
|
| 5 |
B2 |
1293 |
1240 |
|
|
|
|
| 6 |
B2 |
619 |
593 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3111.8 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2984.2 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.