Vibrational Frequencies calculated at QCISD/6-31G
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' |
3626 |
3494 |
89.44 |
|
|
|
2 |
A' |
2253 |
2171 |
37.53 |
|
|
|
3 |
A' |
1266 |
1219 |
125.50 |
|
|
|
4 |
A' |
981 |
946 |
61.25 |
|
|
|
5 |
A' |
327 |
315 |
15.66 |
|
|
|
6 |
A" |
348 |
335 |
1.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4400.0 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 4239.9 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.