Vibrational Frequencies calculated at CCD/6-31G(2df,p)
| 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' |
3325 |
3150 |
1.60 |
|
|
|
| 2 |
A' |
3253 |
3082 |
2.62 |
|
|
|
| 3 |
A' |
3157 |
2990 |
1.73 |
|
|
|
| 4 |
A' |
1833 |
1737 |
2.07 |
|
|
|
| 5 |
A' |
1438 |
1363 |
7.72 |
|
|
|
| 6 |
A' |
1096 |
1038 |
10.86 |
|
|
|
| 7 |
A' |
742 |
703 |
20.42 |
|
|
|
| 8 |
A" |
1057 |
1001 |
64.30 |
|
|
|
| 9 |
A" |
983 |
931 |
14.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8442.7 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 7997.0 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.