Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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 |
3190 |
3021 |
25.99 |
165.82 |
0.15 |
0.26 |
| 2 |
A1 |
1834 |
1737 |
332.67 |
2.18 |
0.00 |
0.01 |
| 3 |
A1 |
1413 |
1338 |
2.27 |
11.63 |
0.58 |
0.73 |
| 4 |
A1 |
873 |
827 |
4.74 |
28.65 |
0.28 |
0.44 |
| 5 |
B1 |
678 |
642 |
105.37 |
1.24 |
0.75 |
0.86 |
| 6 |
B1 |
403 |
382 |
4.06 |
0.30 |
0.75 |
0.86 |
| 7 |
B2 |
3286 |
3112 |
2.96 |
99.95 |
0.75 |
0.86 |
| 8 |
B2 |
966 |
915 |
0.02 |
0.59 |
0.75 |
0.86 |
| 9 |
B2 |
360 |
341 |
4.04 |
0.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6501.3 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6157.3 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.