Vibrational Frequencies calculated at HF/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 |
A' |
1308 |
1233 |
383.26 |
2.92 |
0.73 |
0.84 |
2 |
A' |
863 |
813 |
100.95 |
13.58 |
0.19 |
0.32 |
3 |
A' |
641 |
604 |
10.63 |
1.25 |
0.64 |
0.78 |
4 |
A' |
459 |
432 |
1.06 |
4.14 |
0.43 |
0.60 |
5 |
A" |
1407 |
1325 |
303.84 |
1.05 |
0.75 |
0.86 |
6 |
A" |
396 |
373 |
1.32 |
1.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2536.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2390.1 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.