Vibrational Frequencies calculated at MP2=FULL/STO-3G
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 |
2742 |
2437 |
38.42 |
49.95 |
0.31 |
0.47 |
2 |
A1 |
818 |
727 |
24.94 |
5.19 |
0.00 |
0.00 |
3 |
A1 |
385 |
342 |
55.75 |
1.50 |
0.74 |
0.85 |
4 |
E |
1066 |
948 |
178.91 |
1.59 |
0.75 |
0.86 |
4 |
E |
1066 |
948 |
178.91 |
1.59 |
0.75 |
0.86 |
5 |
E |
914 |
813 |
29.59 |
10.25 |
0.75 |
0.86 |
5 |
E |
914 |
813 |
29.59 |
10.25 |
0.75 |
0.86 |
6 |
E |
293 |
260 |
11.32 |
1.38 |
0.75 |
0.86 |
6 |
E |
293 |
260 |
11.32 |
1.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4245.6 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 3773.9 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.