Vibrational Frequencies calculated at MP2/STO-3G
| 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 |
1186 |
1034 |
159.46 |
18.28 |
0.35 |
0.52 |
| 2 |
A1 |
575 |
501 |
19.57 |
2.91 |
0.00 |
0.01 |
| 3 |
A1 |
297 |
259 |
1.41 |
10.50 |
0.17 |
0.28 |
| 4 |
A1 |
124 |
108 |
0.21 |
4.92 |
0.55 |
0.71 |
| 5 |
A2 |
260 |
227 |
0.00 |
1.97 |
0.75 |
0.86 |
| 6 |
B1 |
778 |
679 |
299.22 |
12.96 |
0.75 |
0.86 |
| 7 |
B1 |
296 |
258 |
0.09 |
5.50 |
0.75 |
0.86 |
| 8 |
B2 |
1311 |
1143 |
86.55 |
0.01 |
0.75 |
0.86 |
| 9 |
B2 |
330 |
287 |
5.49 |
2.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2578.0 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2247.8 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.