Vibrational Frequencies calculated at CCD/6-31+G**
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' |
3254 |
3066 |
0.08 |
|
|
|
2 |
A' |
1352 |
1274 |
19.44 |
|
|
|
3 |
A' |
1110 |
1046 |
172.75 |
|
|
|
4 |
A' |
638 |
601 |
21.94 |
|
|
|
5 |
A' |
364 |
343 |
0.32 |
|
|
|
6 |
A' |
179 |
169 |
0.00 |
|
|
|
7 |
A" |
1255 |
1182 |
90.39 |
|
|
|
8 |
A" |
734 |
691 |
156.33 |
|
|
|
9 |
A" |
304 |
287 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4595.0 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4329.9 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.