Vibrational Frequencies calculated at MP2/SDD
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 |
936 |
903 |
247.06 |
5.46 |
0.67 |
0.80 |
2 |
A1 |
510 |
493 |
6.04 |
3.69 |
0.24 |
0.39 |
3 |
A1 |
257 |
248 |
0.14 |
10.81 |
0.17 |
0.29 |
4 |
A1 |
116 |
112 |
0.31 |
8.21 |
0.62 |
0.77 |
5 |
A2 |
238 |
229 |
0.00 |
2.75 |
0.75 |
0.86 |
6 |
B1 |
723 |
698 |
280.82 |
2.74 |
0.75 |
0.86 |
7 |
B1 |
266 |
257 |
1.64 |
4.82 |
0.75 |
0.86 |
8 |
B2 |
950 |
917 |
168.31 |
0.78 |
0.75 |
0.86 |
9 |
B2 |
293 |
283 |
0.12 |
5.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2144.0 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2069.6 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.