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 |
A' |
3257 |
3089 |
5.46 |
78.88 |
0.59 |
0.74 |
| 2 |
A' |
3126 |
2966 |
13.60 |
92.19 |
0.14 |
0.25 |
| 3 |
A' |
2186 |
2074 |
6.04 |
110.39 |
0.28 |
0.44 |
| 4 |
A' |
1675 |
1589 |
10.77 |
20.35 |
0.19 |
0.32 |
| 5 |
A' |
1513 |
1435 |
10.49 |
23.85 |
0.43 |
0.60 |
| 6 |
A' |
1237 |
1173 |
8.76 |
2.91 |
0.74 |
0.85 |
| 7 |
A' |
947 |
898 |
6.00 |
0.97 |
0.02 |
0.04 |
| 8 |
A' |
617 |
586 |
2.35 |
1.44 |
0.31 |
0.48 |
| 9 |
A' |
248 |
235 |
5.50 |
7.22 |
0.56 |
0.72 |
| 10 |
A" |
1091 |
1034 |
20.23 |
0.12 |
0.75 |
0.86 |
| 11 |
A" |
783 |
743 |
0.67 |
4.73 |
0.75 |
0.86 |
| 12 |
A" |
365 |
346 |
8.26 |
0.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8521.8 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8083.8 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.