Vibrational Frequencies calculated at MP2/CEP-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' |
764 |
726 |
0.00 |
11.87 |
0.00 |
0.00 |
2 |
A1' |
633 |
601 |
0.00 |
2.32 |
0.75 |
0.86 |
3 |
A2" |
943 |
895 |
422.28 |
0.00 |
0.00 |
0.00 |
4 |
A2" |
541 |
513 |
60.19 |
0.00 |
0.00 |
0.00 |
5 |
E' |
977 |
928 |
279.74 |
0.92 |
0.75 |
0.86 |
5 |
E' |
977 |
928 |
279.74 |
0.92 |
0.75 |
0.86 |
6 |
E' |
500 |
475 |
45.36 |
0.80 |
0.75 |
0.86 |
6 |
E' |
500 |
475 |
45.36 |
0.80 |
0.75 |
0.86 |
7 |
E' |
162 |
154 |
0.19 |
0.34 |
0.75 |
0.86 |
7 |
E' |
162 |
154 |
0.19 |
0.34 |
0.75 |
0.86 |
8 |
E" |
478 |
454 |
0.00 |
1.42 |
0.75 |
0.86 |
8 |
E" |
478 |
454 |
0.00 |
1.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3557.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3377.5 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.