Vibrational Frequencies calculated at PM3
| 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 |
3062 |
2983 |
0.15 |
156.52 |
0.15 |
0.26 |
| 2 |
A1 |
1576 |
1535 |
10.56 |
24.30 |
0.00 |
0.00 |
| 3 |
A1 |
1300 |
1267 |
0.66 |
42.49 |
0.65 |
0.79 |
| 4 |
A1 |
1178 |
1147 |
1.65 |
6.21 |
0.75 |
0.86 |
| 5 |
A1 |
918 |
894 |
24.79 |
13.80 |
0.75 |
0.86 |
| 6 |
A2 |
3036 |
2957 |
0.00 |
107.86 |
0.75 |
0.86 |
| 7 |
A2 |
1069 |
1041 |
0.00 |
9.56 |
0.75 |
0.86 |
| 8 |
A2 |
890 |
867 |
0.00 |
1.94 |
0.75 |
0.86 |
| 9 |
B1 |
3052 |
2972 |
3.83 |
11.03 |
0.75 |
0.86 |
| 10 |
B1 |
1008 |
982 |
11.85 |
22.05 |
0.75 |
0.86 |
| 11 |
B1 |
788 |
767 |
0.00 |
12.57 |
0.75 |
0.86 |
| 12 |
B2 |
3061 |
2981 |
8.48 |
4.39 |
0.75 |
0.86 |
| 13 |
B2 |
1358 |
1323 |
1.67 |
4.00 |
0.75 |
0.86 |
| 14 |
B2 |
1142 |
1112 |
0.16 |
0.82 |
0.75 |
0.86 |
| 15 |
B2 |
933 |
908 |
4.34 |
24.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12184.3 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 11867.5 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.