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' |
4041 |
3807 |
105.39 |
54.80 |
0.30 |
0.47 |
| 2 |
A' |
3319 |
3127 |
54.71 |
84.84 |
0.27 |
0.42 |
| 3 |
A' |
2035 |
1917 |
463.77 |
7.11 |
0.26 |
0.41 |
| 4 |
A' |
1552 |
1463 |
14.12 |
7.09 |
0.62 |
0.76 |
| 5 |
A' |
1440 |
1356 |
21.43 |
0.73 |
0.49 |
0.66 |
| 6 |
A' |
1274 |
1201 |
298.46 |
2.09 |
0.12 |
0.21 |
| 7 |
A' |
692 |
652 |
66.70 |
3.17 |
0.61 |
0.76 |
| 8 |
A" |
1193 |
1124 |
1.78 |
2.35 |
0.75 |
0.86 |
| 9 |
A" |
716 |
674 |
203.83 |
1.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8130.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7660.6 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.