Vibrational Frequencies calculated at MP2/6-31+G**
| 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 |
3676 |
3458 |
32.64 |
108.90 |
0.08 |
0.15 |
| 2 |
A1 |
2679 |
2520 |
108.07 |
110.59 |
0.15 |
0.26 |
| 3 |
A1 |
1684 |
1584 |
87.53 |
4.29 |
0.28 |
0.43 |
| 4 |
A1 |
1385 |
1303 |
73.52 |
13.98 |
0.03 |
0.05 |
| 5 |
A1 |
1187 |
1117 |
1.90 |
16.40 |
0.37 |
0.54 |
| 6 |
A2 |
870 |
818 |
0.00 |
4.78 |
0.75 |
0.86 |
| 7 |
B1 |
1035 |
973 |
27.51 |
0.98 |
0.75 |
0.86 |
| 8 |
B1 |
597 |
562 |
248.57 |
1.13 |
0.75 |
0.86 |
| 9 |
B2 |
3795 |
3570 |
38.29 |
44.77 |
0.75 |
0.86 |
| 10 |
B2 |
2766 |
2602 |
190.31 |
42.64 |
0.75 |
0.86 |
| 11 |
B2 |
1162 |
1093 |
48.46 |
1.40 |
0.75 |
0.86 |
| 12 |
B2 |
756 |
711 |
0.00 |
0.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10796.4 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 10155.1 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.