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' |
3917 |
3691 |
45.27 |
|
|
|
| 2 |
A' |
3538 |
3334 |
1.29 |
|
|
|
| 3 |
A' |
1716 |
1617 |
24.20 |
|
|
|
| 4 |
A' |
1433 |
1350 |
27.71 |
|
|
|
| 5 |
A' |
1183 |
1115 |
139.82 |
|
|
|
| 6 |
A' |
980 |
923 |
11.25 |
|
|
|
| 7 |
A" |
3636 |
3427 |
1.71 |
|
|
|
| 8 |
A" |
1357 |
1278 |
0.11 |
|
|
|
| 9 |
A" |
450 |
424 |
213.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9104.7 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 8579.4 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.