Vibrational Frequencies calculated at CCD/6-311G*
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' |
3512 |
3355 |
1.12 |
|
|
|
2 |
A' |
1706 |
1629 |
28.29 |
|
|
|
3 |
A' |
1153 |
1101 |
89.47 |
|
|
|
4 |
A' |
719 |
686 |
3.54 |
|
|
|
5 |
A" |
3610 |
3448 |
4.04 |
|
|
|
6 |
A" |
1253 |
1197 |
1.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5976.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5708.2 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.