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 |
2663 |
2531 |
37.03 |
|
|
|
2 |
A1 |
2167 |
2059 |
86.78 |
|
|
|
3 |
A1 |
1295 |
1231 |
46.29 |
|
|
|
4 |
A1 |
858 |
816 |
13.05 |
|
|
|
5 |
A2 |
828 |
787 |
0.00 |
|
|
|
6 |
B1 |
2787 |
2648 |
81.48 |
|
|
|
7 |
B1 |
1076 |
1023 |
0.34 |
|
|
|
8 |
B2 |
2034 |
1933 |
1.51 |
|
|
|
9 |
B2 |
766 |
728 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7236.4 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6876.8 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.