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 |
1838 |
1721 |
418.61 |
|
|
|
2 |
A1 |
903 |
846 |
100.85 |
|
|
|
3 |
A1 |
814 |
763 |
10.55 |
|
|
|
4 |
A1 |
538 |
504 |
94.54 |
|
|
|
5 |
B1 |
794 |
744 |
17.25 |
|
|
|
6 |
B1 |
164 |
153 |
47.75 |
|
|
|
7 |
B2 |
1022 |
958 |
527.21 |
|
|
|
8 |
B2 |
679 |
636 |
0.85 |
|
|
|
9 |
B2 |
500 |
468 |
1.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3626.1 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3395.9 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.