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' |
3176 |
3021 |
0.00 |
90.93 |
0.11 |
0.19 |
| 2 |
A2" |
425 |
404 |
93.86 |
0.00 |
0.00 |
0.00 |
| 3 |
E' |
3358 |
3194 |
7.15 |
28.42 |
0.75 |
0.86 |
| 3 |
E' |
3358 |
3194 |
7.15 |
28.42 |
0.75 |
0.86 |
| 4 |
E' |
1511 |
1438 |
2.22 |
4.93 |
0.75 |
0.86 |
| 4 |
E' |
1511 |
1438 |
2.22 |
4.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6669.0 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6344.2 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.