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' |
3057 |
2938 |
150.53 |
|
|
|
2 |
A' |
1764 |
1696 |
512.72 |
|
|
|
3 |
A' |
1357 |
1305 |
59.95 |
|
|
|
4 |
A' |
792 |
761 |
69.99 |
|
|
|
5 |
A' |
601 |
578 |
27.72 |
|
|
|
6 |
A" |
1124 |
1081 |
1.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4347.8 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 4178.6 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.