Vibrational Frequencies calculated at MP3/6-31G*
| 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' |
3321 |
3117 |
1.77 |
|
|
|
| 2 |
A' |
3260 |
3060 |
5.65 |
|
|
|
| 3 |
A' |
3166 |
2972 |
3.46 |
|
|
|
| 4 |
A' |
1826 |
1714 |
1.72 |
|
|
|
| 5 |
A' |
1463 |
1373 |
7.40 |
|
|
|
| 6 |
A' |
1121 |
1052 |
11.06 |
|
|
|
| 7 |
A' |
772 |
724 |
20.69 |
|
|
|
| 8 |
A" |
1052 |
987 |
83.79 |
|
|
|
| 9 |
A" |
975 |
916 |
11.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8477.9 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7957.3 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.