Vibrational Frequencies calculated at MP2=FULL/6-31G**
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' |
1212 |
1133 |
236.95 |
0.78 |
0.42 |
0.59 |
2 |
A' |
657 |
613 |
14.18 |
11.23 |
0.07 |
0.14 |
3 |
A' |
478 |
447 |
1.46 |
2.41 |
0.51 |
0.68 |
4 |
A' |
298 |
279 |
0.06 |
4.62 |
0.62 |
0.77 |
5 |
A" |
969 |
905 |
319.60 |
1.21 |
0.75 |
0.86 |
6 |
A" |
389 |
364 |
0.72 |
2.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2001.6 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1870.3 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.