Vibrational Frequencies calculated at MP2/6-31G
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 |
2694 |
2578 |
41.03 |
|
|
|
2 |
A1 |
2123 |
2032 |
116.54 |
|
|
|
3 |
A1 |
1302 |
1246 |
57.77 |
|
|
|
4 |
A1 |
751 |
718 |
33.80 |
|
|
|
5 |
A2 |
891 |
852 |
0.00 |
|
|
|
6 |
B1 |
2819 |
2697 |
99.00 |
|
|
|
7 |
B1 |
1115 |
1067 |
1.49 |
|
|
|
8 |
B2 |
2008 |
1921 |
1.41 |
|
|
|
9 |
B2 |
785 |
751 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7243.9 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 6930.9 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.