Vibrational Frequencies calculated at MP2=FULL/6-311G**
| 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 |
3161 |
2998 |
9.99 |
203.93 |
0.10 |
0.18 |
| 2 |
A1 |
1568 |
1487 |
2.43 |
1.89 |
0.69 |
0.82 |
| 3 |
A1 |
1327 |
1259 |
10.74 |
24.18 |
0.14 |
0.25 |
| 4 |
A1 |
1174 |
1114 |
0.11 |
1.57 |
0.38 |
0.55 |
| 5 |
A1 |
916 |
869 |
59.51 |
10.38 |
0.75 |
0.86 |
| 6 |
A2 |
3249 |
3082 |
0.00 |
102.92 |
0.75 |
0.86 |
| 7 |
A2 |
1193 |
1132 |
0.00 |
2.85 |
0.75 |
0.86 |
| 8 |
A2 |
1065 |
1011 |
0.00 |
0.09 |
0.75 |
0.86 |
| 9 |
B1 |
3263 |
3095 |
45.70 |
15.49 |
0.75 |
0.86 |
| 10 |
B1 |
1192 |
1131 |
4.69 |
10.26 |
0.75 |
0.86 |
| 11 |
B1 |
835 |
792 |
0.00 |
5.70 |
0.75 |
0.86 |
| 12 |
B2 |
3152 |
2990 |
30.14 |
8.80 |
0.75 |
0.86 |
| 13 |
B2 |
1531 |
1452 |
0.08 |
5.72 |
0.75 |
0.86 |
| 14 |
B2 |
1164 |
1104 |
3.01 |
1.62 |
0.75 |
0.86 |
| 15 |
B2 |
868 |
823 |
8.33 |
3.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12829.0 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 12169.5 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.