Vibrational Frequencies calculated at CCD/6-311+G(3df,2p)
| 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' |
3663 |
3454 |
33.38 |
|
|
|
| 2 |
A' |
3531 |
3330 |
0.56 |
|
|
|
| 3 |
A' |
2962 |
2794 |
93.00 |
|
|
|
| 4 |
A' |
1722 |
1624 |
31.75 |
|
|
|
| 5 |
A' |
1461 |
1378 |
24.62 |
|
|
|
| 6 |
A' |
1422 |
1341 |
17.87 |
|
|
|
| 7 |
A' |
1088 |
1026 |
17.72 |
|
|
|
| 8 |
A" |
1167 |
1101 |
10.47 |
|
|
|
| 9 |
A" |
809 |
763 |
158.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8912.4 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 8405.3 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.