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 |
3116 |
3001 |
26.90 |
148.00 |
0.12 |
0.22 |
| 2 |
A1 |
1496 |
1441 |
1.51 |
14.55 |
0.44 |
0.61 |
| 3 |
A1 |
837 |
806 |
4.88 |
15.30 |
0.33 |
0.50 |
| 4 |
B1 |
993 |
957 |
102.01 |
0.28 |
0.75 |
0.86 |
| 5 |
B2 |
3237 |
3117 |
21.31 |
76.78 |
0.75 |
0.86 |
| 6 |
B2 |
990 |
954 |
12.60 |
4.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5334.7 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 5137.9 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.