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' |
3139 |
3058 |
0.00 |
194.60 |
0.10 |
0.18 |
| 2 |
A1' |
1575 |
1534 |
0.00 |
21.88 |
0.01 |
0.03 |
| 3 |
A1' |
1355 |
1320 |
0.00 |
45.74 |
0.56 |
0.71 |
| 4 |
A1" |
961 |
936 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
A2' |
1181 |
1151 |
0.00 |
0.00 |
0.00 |
0.00 |
| 6 |
A2" |
3106 |
3025 |
11.88 |
0.00 |
0.00 |
0.00 |
| 7 |
A2" |
870 |
848 |
0.00 |
0.00 |
0.00 |
0.00 |
| 8 |
E' |
3138 |
3056 |
7.91 |
11.42 |
0.75 |
0.86 |
| 8 |
E' |
3138 |
3056 |
7.91 |
11.42 |
0.75 |
0.86 |
| 9 |
E' |
1404 |
1368 |
0.91 |
9.90 |
0.75 |
0.86 |
| 9 |
E' |
1404 |
1368 |
0.91 |
9.90 |
0.75 |
0.86 |
| 10 |
E' |
1163 |
1133 |
0.46 |
9.50 |
0.75 |
0.86 |
| 10 |
E' |
1163 |
1133 |
0.46 |
9.50 |
0.75 |
0.86 |
| 11 |
E' |
976 |
950 |
6.52 |
20.18 |
0.75 |
0.86 |
| 11 |
E' |
976 |
950 |
6.52 |
20.18 |
0.75 |
0.86 |
| 12 |
E" |
3085 |
3005 |
0.00 |
89.31 |
0.75 |
0.86 |
| 12 |
E" |
3085 |
3005 |
0.00 |
89.31 |
0.75 |
0.86 |
| 13 |
E" |
1126 |
1097 |
0.00 |
16.73 |
0.75 |
0.86 |
| 13 |
E" |
1126 |
1097 |
0.00 |
16.73 |
0.75 |
0.86 |
| 14 |
E" |
797 |
776 |
0.00 |
10.10 |
0.75 |
0.86 |
| 14 |
E" |
797 |
776 |
0.00 |
10.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17782.6 cm
-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 17320.2 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.