Vibrational Frequencies calculated at MP2/6-31G**
| 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 |
3202 |
2998 |
10.04 |
177.80 |
0.10 |
0.17 |
| 2 |
A1 |
1601 |
1499 |
3.15 |
3.82 |
0.75 |
0.86 |
| 3 |
A1 |
1333 |
1249 |
7.74 |
20.75 |
0.15 |
0.26 |
| 4 |
A1 |
1191 |
1115 |
0.00 |
3.30 |
0.35 |
0.52 |
| 5 |
A1 |
921 |
863 |
53.44 |
10.98 |
0.75 |
0.86 |
| 6 |
A2 |
3291 |
3082 |
0.00 |
94.13 |
0.75 |
0.86 |
| 7 |
A2 |
1213 |
1136 |
0.00 |
4.78 |
0.75 |
0.86 |
| 8 |
A2 |
1068 |
1000 |
0.00 |
0.09 |
0.75 |
0.86 |
| 9 |
B1 |
3305 |
3095 |
46.18 |
13.30 |
0.75 |
0.86 |
| 10 |
B1 |
1189 |
1113 |
2.99 |
14.24 |
0.75 |
0.86 |
| 11 |
B1 |
842 |
789 |
0.11 |
8.19 |
0.75 |
0.86 |
| 12 |
B2 |
3193 |
2991 |
29.48 |
8.10 |
0.75 |
0.86 |
| 13 |
B2 |
1562 |
1463 |
1.34 |
6.20 |
0.75 |
0.86 |
| 14 |
B2 |
1171 |
1096 |
2.35 |
3.31 |
0.75 |
0.86 |
| 15 |
B2 |
872 |
817 |
9.66 |
4.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12977.1 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 12153.1 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.