Vibrational Frequencies calculated at PM6
| 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 |
2715 |
2884 |
106.02 |
|
|
|
| 2 |
A |
2685 |
2853 |
76.23 |
|
|
|
| 3 |
A |
1223 |
1300 |
38.12 |
|
|
|
| 4 |
A |
1040 |
1105 |
0.27 |
|
|
|
| 5 |
A |
849 |
902 |
2.62 |
|
|
|
| 6 |
A |
674 |
716 |
1.04 |
|
|
|
| 7 |
A |
230 |
244 |
17.07 |
|
|
|
| 8 |
A |
211 |
225 |
0.86 |
|
|
|
| 9 |
B |
2688 |
2855 |
269.00 |
|
|
|
| 10 |
B |
2643 |
2808 |
76.43 |
|
|
|
| 11 |
B |
1175 |
1248 |
12.19 |
|
|
|
| 12 |
B |
932 |
990 |
25.10 |
|
|
|
| 13 |
B |
802 |
852 |
17.70 |
|
|
|
| 14 |
B |
711 |
755 |
22.53 |
|
|
|
| 15 |
B |
160 |
170 |
128.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9369.0 cm
-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 9953.6 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.