Vibrational Frequencies calculated at MP2/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3239 |
3092 |
11.93 |
90.09 |
0.25 |
0.40 |
2 |
A |
1341 |
1280 |
68.40 |
7.38 |
0.71 |
0.83 |
3 |
A |
1196 |
1142 |
131.64 |
3.86 |
0.67 |
0.80 |
4 |
A |
890 |
849 |
11.49 |
6.87 |
0.66 |
0.80 |
5 |
A |
654 |
625 |
94.80 |
19.02 |
0.25 |
0.40 |
6 |
A |
347 |
331 |
2.71 |
5.91 |
0.59 |
0.74 |
Unscaled Zero Point Vibrational Energy (zpe) 3833.2 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 3658.8 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.