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' |
3176 |
3008 |
0.00 |
114.34 |
0.14 |
0.25 |
| 2 |
A2" |
436 |
413 |
100.62 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
3370 |
3192 |
4.66 |
31.95 |
0.75 |
0.86 |
| 3 |
E' |
3370 |
3192 |
4.66 |
31.95 |
0.75 |
0.86 |
| 4 |
E' |
1454 |
1377 |
4.62 |
2.13 |
0.75 |
0.86 |
| 4 |
E' |
1454 |
1377 |
4.62 |
2.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6629.6 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6278.9 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.