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' |
2821 |
2997 |
248.75 |
|
|
|
| 2 |
A' |
2801 |
2976 |
188.52 |
|
|
|
| 3 |
A' |
2546 |
2704 |
345.46 |
|
|
|
| 4 |
A' |
1845 |
1960 |
743.79 |
|
|
|
| 5 |
A' |
1579 |
1677 |
76.25 |
|
|
|
| 6 |
A' |
1404 |
1492 |
491.23 |
|
|
|
| 7 |
A' |
1184 |
1257 |
59.63 |
|
|
|
| 8 |
A' |
1132 |
1202 |
5.58 |
|
|
|
| 9 |
A' |
997 |
1059 |
76.42 |
|
|
|
| 10 |
A' |
495 |
526 |
51.71 |
|
|
|
| 11 |
A' |
413 |
439 |
1.39 |
|
|
|
| 12 |
A" |
635 |
675 |
77.20 |
|
|
|
| 13 |
A" |
458 |
487 |
183.88 |
|
|
|
| 14 |
A" |
438 |
466 |
178.93 |
|
|
|
| 15 |
A" |
127i |
135i |
373.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9310.3 cm
-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 9891.2 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.