Vibrational Frequencies calculated at QCISD(T)/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' |
2692 |
2602 |
|
|
|
|
2 |
A' |
2205 |
2131 |
|
|
|
|
3 |
A' |
975 |
943 |
|
|
|
|
4 |
A' |
688 |
665 |
|
|
|
|
5 |
A' |
321 |
310 |
|
|
|
|
6 |
A" |
382 |
369 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3631.0 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 3510.4 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.