Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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' |
3901 |
3664 |
34.48 |
63.66 |
0.23 |
0.37 |
| 2 |
A' |
3253 |
3055 |
23.34 |
60.94 |
0.62 |
0.77 |
| 3 |
A' |
3105 |
2916 |
59.82 |
122.89 |
0.03 |
0.07 |
| 4 |
A' |
1565 |
1469 |
4.20 |
11.61 |
0.75 |
0.86 |
| 5 |
A' |
1526 |
1433 |
8.43 |
4.32 |
0.74 |
0.85 |
| 6 |
A' |
1378 |
1294 |
19.59 |
2.83 |
0.75 |
0.86 |
| 7 |
A' |
1092 |
1025 |
3.06 |
9.00 |
0.33 |
0.49 |
| 8 |
A' |
1067 |
1002 |
128.00 |
1.64 |
0.12 |
0.21 |
| 9 |
A" |
3184 |
2990 |
51.92 |
68.26 |
0.75 |
0.86 |
| 10 |
A" |
1552 |
1458 |
2.11 |
11.58 |
0.75 |
0.86 |
| 11 |
A" |
1201 |
1128 |
0.66 |
3.73 |
0.75 |
0.86 |
| 12 |
A" |
323 |
303 |
143.79 |
0.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11573.0 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 10869.4 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.