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' |
3228 |
3097 |
12.71 |
|
|
|
| 2 |
A' |
3098 |
2973 |
12.58 |
|
|
|
| 3 |
A' |
2248 |
2157 |
6.80 |
|
|
|
| 4 |
A' |
1683 |
1615 |
6.18 |
|
|
|
| 5 |
A' |
1530 |
1468 |
5.36 |
|
|
|
| 6 |
A' |
1245 |
1195 |
3.89 |
|
|
|
| 7 |
A' |
879 |
843 |
2.74 |
|
|
|
| 8 |
A' |
575 |
552 |
1.65 |
|
|
|
| 9 |
A' |
229 |
220 |
7.07 |
|
|
|
| 10 |
A" |
1082 |
1038 |
29.15 |
|
|
|
| 11 |
A" |
767 |
736 |
0.06 |
|
|
|
| 12 |
A" |
278 |
267 |
9.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8420.8 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 8079.8 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.