Vibrational Frequencies calculated at MP2=FULL/TZVP
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 |
3249 |
3095 |
10.21 |
92.26 |
0.26 |
0.41 |
2 |
A |
1356 |
1292 |
56.93 |
4.75 |
0.72 |
0.84 |
3 |
A |
1190 |
1133 |
220.58 |
2.52 |
0.45 |
0.62 |
4 |
A |
902 |
859 |
39.17 |
2.29 |
0.71 |
0.83 |
5 |
A |
807 |
769 |
55.94 |
8.74 |
0.20 |
0.33 |
6 |
A |
417 |
397 |
1.60 |
3.35 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 3960.3 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3773.0 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.