Vibrational Frequencies calculated at QCISD/3-21G
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' |
3494 |
3386 |
58.01 |
|
|
|
2 |
A' |
2272 |
2202 |
23.05 |
|
|
|
3 |
A' |
1295 |
1255 |
115.12 |
|
|
|
4 |
A' |
973 |
943 |
61.85 |
|
|
|
5 |
A' |
403 |
390 |
17.08 |
|
|
|
6 |
A" |
412 |
399 |
5.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4423.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4287.5 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.