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 |
3830 |
3609 |
29.45 |
95.79 |
0.13 |
0.23 |
| 2 |
A1 |
2703 |
2546 |
128.99 |
102.52 |
0.12 |
0.21 |
| 3 |
A1 |
1812 |
1707 |
100.34 |
5.19 |
0.75 |
0.86 |
| 4 |
A1 |
1443 |
1360 |
106.35 |
3.24 |
0.06 |
0.12 |
| 5 |
A1 |
1226 |
1156 |
3.59 |
11.67 |
0.53 |
0.69 |
| 6 |
A2 |
880 |
829 |
0.00 |
1.04 |
0.75 |
0.86 |
| 7 |
B1 |
1106 |
1042 |
78.45 |
2.49 |
0.75 |
0.86 |
| 8 |
B1 |
629 |
592 |
283.93 |
0.00 |
0.75 |
0.86 |
| 9 |
B2 |
3925 |
3698 |
29.88 |
59.72 |
0.75 |
0.86 |
| 10 |
B2 |
2769 |
2609 |
235.59 |
36.67 |
0.75 |
0.86 |
| 11 |
B2 |
1225 |
1154 |
55.53 |
1.34 |
0.75 |
0.86 |
| 12 |
B2 |
793 |
747 |
0.19 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11170.0 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10524.4 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.