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 |
A1 |
3020 |
2835 |
38.89 |
|
|
|
2 |
A1 |
1874 |
1759 |
74.88 |
|
|
|
3 |
A1 |
1596 |
1498 |
4.79 |
|
|
|
4 |
B1 |
1216 |
1142 |
3.34 |
|
|
|
5 |
B2 |
3095 |
2905 |
120.04 |
|
|
|
6 |
B2 |
1310 |
1229 |
13.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6055.7 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5683.9 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.