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 |
2283 |
2151 |
62.05 |
23.65 |
0.11 |
0.20 |
2 |
A1 |
783 |
738 |
19.22 |
5.10 |
0.10 |
0.18 |
3 |
A1 |
582 |
549 |
163.88 |
0.35 |
0.41 |
0.58 |
4 |
A1 |
83 |
78 |
14.13 |
0.87 |
0.68 |
0.81 |
5 |
A2 |
508 |
478 |
0.00 |
2.34 |
0.75 |
0.86 |
6 |
B1 |
553 |
521 |
199.12 |
0.12 |
0.75 |
0.86 |
7 |
B2 |
2273 |
2142 |
1625.12 |
1.07 |
0.75 |
0.86 |
8 |
B2 |
1354 |
1276 |
80.48 |
0.37 |
0.75 |
0.86 |
9 |
B2 |
501 |
472 |
16.45 |
1.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4460.4 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4202.6 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.