Vibrational Frequencies calculated at CCD/6-311G*
| 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' |
3887 |
3712 |
55.79 |
|
|
|
| 2 |
A' |
3266 |
3119 |
5.77 |
|
|
|
| 3 |
A' |
3137 |
2996 |
4.22 |
|
|
|
| 4 |
A' |
1750 |
1671 |
0.65 |
|
|
|
| 5 |
A' |
1494 |
1427 |
40.66 |
|
|
|
| 6 |
A' |
1405 |
1342 |
67.85 |
|
|
|
| 7 |
A' |
1222 |
1167 |
9.90 |
|
|
|
| 8 |
A' |
983 |
939 |
87.75 |
|
|
|
| 9 |
A' |
549 |
524 |
7.56 |
|
|
|
| 10 |
A" |
974 |
930 |
39.84 |
|
|
|
| 11 |
A" |
808 |
772 |
4.55 |
|
|
|
| 12 |
A" |
418 |
400 |
166.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9945.8 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 9499.2 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.