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 |
3190 |
3026 |
26.66 |
90.15 |
0.37 |
0.54 |
| 2 |
A1 |
3032 |
2876 |
57.18 |
243.07 |
0.03 |
0.05 |
| 3 |
A1 |
1548 |
1468 |
1.28 |
12.94 |
0.75 |
0.86 |
| 4 |
A1 |
1515 |
1437 |
0.20 |
10.20 |
0.75 |
0.86 |
| 5 |
A1 |
1289 |
1222 |
6.51 |
2.51 |
0.52 |
0.69 |
| 6 |
A1 |
983 |
932 |
35.17 |
8.32 |
0.46 |
0.63 |
| 7 |
A1 |
426 |
404 |
1.98 |
0.46 |
0.02 |
0.05 |
| 8 |
A2 |
3092 |
2933 |
0.00 |
13.92 |
0.75 |
0.86 |
| 9 |
A2 |
1500 |
1423 |
0.00 |
27.98 |
0.75 |
0.86 |
| 10 |
A2 |
1184 |
1123 |
0.00 |
5.13 |
0.75 |
0.86 |
| 11 |
A2 |
205 |
195 |
0.00 |
0.41 |
0.75 |
0.86 |
| 12 |
B1 |
3086 |
2928 |
138.85 |
101.51 |
0.75 |
0.86 |
| 13 |
B1 |
1510 |
1432 |
12.12 |
0.01 |
0.75 |
0.86 |
| 14 |
B1 |
1221 |
1159 |
9.29 |
1.84 |
0.75 |
0.86 |
| 15 |
B1 |
268 |
254 |
6.04 |
0.04 |
0.75 |
0.86 |
| 16 |
B2 |
3189 |
3025 |
28.81 |
72.33 |
0.75 |
0.86 |
| 17 |
B2 |
3023 |
2867 |
52.08 |
0.61 |
0.75 |
0.86 |
| 18 |
B2 |
1525 |
1446 |
13.95 |
3.17 |
0.75 |
0.86 |
| 19 |
B2 |
1486 |
1410 |
5.86 |
5.96 |
0.75 |
0.86 |
| 20 |
B2 |
1235 |
1172 |
108.96 |
0.27 |
0.75 |
0.86 |
| 21 |
B2 |
1148 |
1089 |
22.17 |
3.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17826.7 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 16910.4 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.