Vibrational Frequencies calculated at MP2/3-21G*
| 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' |
1005 |
956 |
0.00 |
37.44 |
0.09 |
0.16 |
| 2 |
A2" |
446 |
424 |
27.18 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
1397 |
1329 |
104.95 |
8.96 |
0.75 |
0.86 |
| 3 |
E' |
1397 |
1329 |
104.95 |
8.96 |
0.75 |
0.86 |
| 4 |
E' |
510 |
485 |
27.43 |
5.52 |
0.75 |
0.86 |
| 4 |
E' |
510 |
485 |
27.43 |
5.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2632.5 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 2504.3 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.