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 |
1995 |
1896 |
409.99 |
8.18 |
0.26 |
0.42 |
2 |
A1 |
969 |
921 |
61.78 |
5.88 |
0.10 |
0.18 |
3 |
A1 |
586 |
557 |
7.14 |
1.50 |
0.75 |
0.86 |
4 |
B1 |
785 |
746 |
36.04 |
0.74 |
0.75 |
0.86 |
5 |
B2 |
1284 |
1220 |
440.27 |
0.29 |
0.75 |
0.86 |
6 |
B2 |
621 |
590 |
7.15 |
2.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3119.9 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2965.1 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.