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 |
2782 |
2611 |
81.64 |
|
|
|
2 |
A1 |
769 |
722 |
39.51 |
|
|
|
3 |
A1 |
307 |
288 |
1.46 |
|
|
|
4 |
B1 |
822 |
772 |
19.45 |
|
|
|
5 |
B2 |
1163 |
1092 |
249.27 |
|
|
|
6 |
B2 |
949 |
891 |
218.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3396.4 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3187.8 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.