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 |
2227 |
2128 |
6.47 |
|
|
|
2 |
A1 |
784 |
749 |
67.92 |
|
|
|
3 |
E |
2261 |
2160 |
112.96 |
|
|
|
3 |
E |
2261 |
2160 |
112.96 |
|
|
|
4 |
E |
947 |
904 |
64.06 |
|
|
|
4 |
E |
947 |
904 |
64.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4712.6 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4502.9 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.