Vibrational Frequencies calculated at AM1
| 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' |
2983 |
2845 |
14.52 |
174.64 |
0.33 |
0.50 |
| 2 |
A' |
1386 |
1322 |
173.40 |
29.55 |
0.53 |
0.70 |
| 3 |
A' |
1169 |
1115 |
100.31 |
30.22 |
0.55 |
0.71 |
| 4 |
A' |
639 |
609 |
83.95 |
41.70 |
0.36 |
0.53 |
| 5 |
A' |
542 |
517 |
16.37 |
5.79 |
0.37 |
0.54 |
| 6 |
A' |
346 |
330 |
0.51 |
11.62 |
0.45 |
0.62 |
| 7 |
A" |
1462 |
1394 |
114.21 |
0.30 |
0.75 |
0.86 |
| 8 |
A" |
1245 |
1187 |
4.90 |
26.22 |
0.75 |
0.86 |
| 9 |
A" |
320 |
305 |
3.43 |
6.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5046.3 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 4811.7 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.