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' |
2995 |
2856 |
30.75 |
157.95 |
0.37 |
0.54 |
| 2 |
A' |
1401 |
1336 |
127.24 |
40.90 |
0.17 |
0.29 |
| 3 |
A' |
1262 |
1203 |
6.03 |
22.73 |
0.57 |
0.72 |
| 4 |
A' |
592 |
564 |
26.47 |
33.46 |
0.19 |
0.32 |
| 5 |
A' |
408 |
389 |
3.07 |
12.35 |
0.28 |
0.44 |
| 6 |
A' |
164 |
156 |
0.35 |
7.13 |
0.70 |
0.82 |
| 7 |
A" |
1029 |
981 |
55.17 |
35.91 |
0.75 |
0.86 |
| 8 |
A" |
721 |
688 |
83.42 |
45.51 |
0.75 |
0.86 |
| 9 |
A" |
316 |
302 |
0.54 |
6.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4444.3 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 4237.6 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.