Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
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 |
3491 |
3317 |
1.06 |
116.98 |
0.05 |
0.09 |
2 |
A1 |
1161 |
1103 |
113.20 |
8.67 |
0.15 |
0.26 |
3 |
E |
3635 |
3454 |
0.00 |
52.29 |
0.75 |
0.86 |
3 |
E |
3635 |
3454 |
0.00 |
52.29 |
0.75 |
0.86 |
4 |
E |
1690 |
1606 |
9.66 |
8.15 |
0.75 |
0.86 |
4 |
E |
1690 |
1606 |
9.66 |
8.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7650.5 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 7271.0 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.