Vibrational Frequencies calculated at MP2=FULL/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 |
3456 |
3278 |
9.85 |
99.10 |
0.20 |
0.33 |
2 |
A1 |
1547 |
1467 |
17.22 |
11.56 |
0.56 |
0.72 |
3 |
B2 |
3554 |
3371 |
4.67 |
54.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4277.9 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4058.0 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.