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 |
2746 |
2441 |
0.00 |
62.92 |
0.00 |
0.00 |
2 |
E |
1211 |
1077 |
0.00 |
31.88 |
0.75 |
0.86 |
2 |
E |
1211 |
1077 |
0.00 |
31.88 |
0.75 |
0.86 |
3 |
T2 |
2820 |
2506 |
18.96 |
30.17 |
0.75 |
0.86 |
3 |
T2 |
2820 |
2506 |
18.96 |
30.17 |
0.75 |
0.86 |
3 |
T2 |
2820 |
2506 |
18.96 |
30.17 |
0.75 |
0.86 |
4 |
T2 |
1115 |
991 |
194.39 |
7.74 |
0.75 |
0.86 |
4 |
T2 |
1115 |
991 |
194.39 |
7.74 |
0.75 |
0.86 |
4 |
T2 |
1115 |
991 |
194.39 |
7.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8485.9 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7543.1 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.