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' |
1331 |
1254 |
263.99 |
2.23 |
0.72 |
0.84 |
2 |
A' |
687 |
647 |
17.34 |
16.79 |
0.12 |
0.21 |
3 |
A' |
492 |
464 |
3.99 |
2.02 |
0.50 |
0.67 |
4 |
A' |
307 |
290 |
0.34 |
4.29 |
0.60 |
0.75 |
5 |
A" |
1026 |
967 |
316.42 |
4.63 |
0.75 |
0.86 |
6 |
A" |
414 |
390 |
2.11 |
2.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2129.0 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2005.9 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.