Vibrational Frequencies calculated at MP2=FULL/6-31G**
| 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 |
3197 |
2988 |
15.35 |
125.06 |
0.12 |
0.21 |
| 2 |
A1 |
1524 |
1424 |
7.98 |
16.19 |
0.43 |
0.61 |
| 3 |
A1 |
919 |
859 |
0.02 |
13.99 |
0.25 |
0.40 |
| 4 |
B1 |
976 |
912 |
55.22 |
0.37 |
0.75 |
0.86 |
| 5 |
B2 |
3309 |
3092 |
3.03 |
89.26 |
0.75 |
0.86 |
| 6 |
B2 |
959 |
896 |
6.34 |
4.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5442.5 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5085.5 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.