Vibrational Frequencies calculated at MP2=FULL/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 |
2379 |
2256 |
42.21 |
154.26 |
0.04 |
0.07 |
| 2 |
A1 |
1132 |
1073 |
314.20 |
15.95 |
0.62 |
0.76 |
| 3 |
A1 |
967 |
917 |
9.99 |
7.04 |
0.51 |
0.67 |
| 4 |
E |
2379 |
2256 |
177.85 |
45.97 |
0.75 |
0.86 |
| 4 |
E |
2379 |
2256 |
177.85 |
45.97 |
0.75 |
0.86 |
| 5 |
E |
983 |
932 |
127.13 |
26.00 |
0.75 |
0.86 |
| 5 |
E |
983 |
932 |
127.13 |
26.00 |
0.75 |
0.86 |
| 6 |
E |
805 |
763 |
88.23 |
9.71 |
0.75 |
0.86 |
| 6 |
E |
805 |
763 |
88.23 |
9.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6407.2 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 6074.0 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.