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 |
A1 |
3161 |
2978 |
49.59 |
137.56 |
0.18 |
0.31 |
2 |
A1 |
2027 |
1910 |
149.96 |
8.11 |
0.33 |
0.49 |
3 |
A1 |
1679 |
1582 |
8.68 |
12.86 |
0.59 |
0.74 |
4 |
B1 |
1336 |
1258 |
0.37 |
0.76 |
0.75 |
0.86 |
5 |
B2 |
3233 |
3046 |
135.54 |
58.22 |
0.75 |
0.86 |
6 |
B2 |
1383 |
1303 |
23.12 |
4.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6409.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6039.2 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.