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' |
3153 |
2991 |
14.67 |
103.42 |
0.09 |
0.16 |
| 2 |
A' |
1518 |
1440 |
0.74 |
9.70 |
0.71 |
0.83 |
| 3 |
A' |
1346 |
1276 |
88.88 |
2.86 |
0.31 |
0.47 |
| 4 |
A' |
1112 |
1054 |
196.02 |
4.01 |
0.70 |
0.82 |
| 5 |
A' |
585 |
555 |
41.41 |
23.07 |
0.29 |
0.45 |
| 6 |
A' |
276 |
261 |
0.35 |
5.52 |
0.43 |
0.60 |
| 7 |
A" |
3241 |
3074 |
4.77 |
59.03 |
0.75 |
0.86 |
| 8 |
A" |
1279 |
1213 |
3.34 |
6.07 |
0.75 |
0.86 |
| 9 |
A" |
892 |
846 |
0.52 |
2.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6699.8 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6355.4 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.