Vibrational Frequencies calculated at CCD/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' |
3160 |
3032 |
6.27 |
|
|
|
2 |
A' |
1499 |
1438 |
7.58 |
|
|
|
3 |
A' |
1105 |
1060 |
72.03 |
|
|
|
4 |
A' |
619 |
594 |
33.04 |
|
|
|
5 |
A" |
3319 |
3185 |
18.99 |
|
|
|
6 |
A" |
1147 |
1100 |
6.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5424.1 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 5204.5 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.