Vibrational Frequencies calculated at MP2/6-311G*
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 |
1931 |
1835 |
379.21 |
|
|
|
2 |
A1 |
1102 |
1047 |
124.78 |
|
|
|
3 |
A1 |
862 |
819 |
166.20 |
|
|
|
4 |
A1 |
736 |
699 |
84.00 |
|
|
|
5 |
B1 |
785 |
746 |
31.06 |
|
|
|
6 |
B1 |
293 |
279 |
80.14 |
|
|
|
7 |
B2 |
1207 |
1147 |
389.16 |
|
|
|
8 |
B2 |
712 |
676 |
84.86 |
|
|
|
9 |
B2 |
578 |
549 |
1.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4102.3 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3898.5 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.