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' |
3186 |
3015 |
12.48 |
|
|
|
2 |
A' |
1528 |
1447 |
10.67 |
|
|
|
3 |
A' |
1213 |
1148 |
102.10 |
|
|
|
4 |
A' |
715 |
677 |
27.35 |
|
|
|
5 |
A" |
3333 |
3155 |
20.63 |
|
|
|
6 |
A" |
1203 |
1139 |
7.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5589.3 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 5290.3 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.