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' |
3623 |
3429 |
16.76 |
|
|
|
| 2 |
A' |
3487 |
3300 |
0.37 |
|
|
|
| 3 |
A' |
2927 |
2771 |
140.20 |
|
|
|
| 4 |
A' |
1752 |
1658 |
23.38 |
|
|
|
| 5 |
A' |
1474 |
1395 |
19.55 |
|
|
|
| 6 |
A' |
1439 |
1362 |
22.89 |
|
|
|
| 7 |
A' |
1093 |
1034 |
18.54 |
|
|
|
| 8 |
A" |
1175 |
1112 |
10.94 |
|
|
|
| 9 |
A" |
806 |
763 |
218.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8887.3 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8411.8 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.