Vibrational Frequencies calculated at MP2=FULL/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 |
A' |
3588 |
3353 |
0.35 |
94.22 |
0.11 |
0.20 |
| 2 |
A' |
3189 |
2980 |
40.54 |
72.43 |
0.40 |
0.57 |
| 3 |
A' |
3085 |
2883 |
73.75 |
110.31 |
0.11 |
0.19 |
| 4 |
A' |
1709 |
1597 |
23.11 |
9.72 |
0.70 |
0.82 |
| 5 |
A' |
1564 |
1462 |
6.78 |
20.99 |
0.72 |
0.84 |
| 6 |
A' |
1514 |
1415 |
3.10 |
6.96 |
0.66 |
0.80 |
| 7 |
A' |
1221 |
1141 |
10.09 |
4.84 |
0.50 |
0.67 |
| 8 |
A' |
1105 |
1032 |
7.33 |
8.89 |
0.31 |
0.47 |
| 9 |
A' |
895 |
836 |
165.34 |
5.06 |
0.55 |
0.71 |
| 10 |
A" |
3690 |
3448 |
0.11 |
55.26 |
0.75 |
0.86 |
| 11 |
A" |
3236 |
3024 |
29.61 |
60.81 |
0.75 |
0.86 |
| 12 |
A" |
1584 |
1480 |
1.53 |
20.02 |
0.75 |
0.86 |
| 13 |
A" |
1393 |
1302 |
0.03 |
4.56 |
0.75 |
0.86 |
| 14 |
A" |
1000 |
934 |
0.05 |
0.53 |
0.75 |
0.86 |
| 15 |
A" |
343 |
321 |
44.22 |
1.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14558.7 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 13603.6 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.