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' |
3916 |
3659 |
21.73 |
67.38 |
0.28 |
0.44 |
| 2 |
A' |
3245 |
3033 |
30.19 |
60.40 |
0.60 |
0.75 |
| 3 |
A' |
3097 |
2894 |
52.63 |
111.09 |
0.05 |
0.09 |
| 4 |
A' |
1580 |
1476 |
3.28 |
18.03 |
0.74 |
0.85 |
| 5 |
A' |
1540 |
1439 |
8.89 |
7.33 |
0.67 |
0.80 |
| 6 |
A' |
1409 |
1317 |
25.84 |
4.51 |
0.74 |
0.85 |
| 7 |
A' |
1119 |
1045 |
7.71 |
7.57 |
0.41 |
0.59 |
| 8 |
A' |
1084 |
1013 |
112.09 |
0.83 |
0.51 |
0.68 |
| 9 |
A" |
3170 |
2962 |
68.75 |
58.13 |
0.75 |
0.86 |
| 10 |
A" |
1565 |
1462 |
1.26 |
19.23 |
0.75 |
0.86 |
| 11 |
A" |
1209 |
1130 |
1.11 |
7.52 |
0.75 |
0.86 |
| 12 |
A" |
346 |
323 |
130.19 |
3.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11640.0 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 10876.4 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.