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' |
3488 |
3331 |
1.94 |
|
|
|
2 |
A' |
3177 |
3035 |
34.64 |
|
|
|
3 |
A' |
3079 |
2940 |
35.09 |
|
|
|
4 |
A' |
1726 |
1649 |
12.39 |
|
|
|
5 |
A' |
1518 |
1449 |
3.63 |
|
|
|
6 |
A' |
1415 |
1351 |
36.49 |
|
|
|
7 |
A' |
1094 |
1045 |
32.69 |
|
|
|
8 |
A" |
1189 |
1135 |
45.61 |
|
|
|
9 |
A" |
1099 |
1049 |
13.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8891.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8492.3 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.