Vibrational Frequencies calculated at MP2/LANL2DZ
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 |
2330 |
2244 |
55.28 |
175.46 |
0.10 |
0.18 |
2 |
A1 |
1002 |
965 |
158.88 |
26.30 |
0.71 |
0.83 |
3 |
A1 |
757 |
729 |
60.69 |
7.21 |
0.14 |
0.24 |
4 |
A1 |
278 |
268 |
29.69 |
2.13 |
0.74 |
0.85 |
5 |
A2 |
724 |
697 |
0.00 |
24.81 |
0.75 |
0.86 |
6 |
B1 |
2356 |
2269 |
105.43 |
46.03 |
0.75 |
0.86 |
7 |
B1 |
698 |
673 |
147.70 |
8.35 |
0.75 |
0.86 |
8 |
B2 |
959 |
924 |
299.21 |
10.74 |
0.75 |
0.86 |
9 |
B2 |
817 |
787 |
41.43 |
7.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4960.2 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 4777.1 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.