Vibrational Frequencies calculated at CCD/6-31G(2df,p)
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' |
3525 |
3339 |
6.45 |
|
|
|
2 |
A' |
1646 |
1559 |
23.18 |
|
|
|
3 |
A' |
1122 |
1063 |
68.58 |
|
|
|
4 |
A' |
731 |
692 |
2.65 |
|
|
|
5 |
A" |
3624 |
3432 |
13.53 |
|
|
|
6 |
A" |
1230 |
1165 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5939.0 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5625.4 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.