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' |
3517 |
3336 |
3.54 |
89.13 |
0.10 |
0.18 |
2 |
A' |
1609 |
1526 |
20.62 |
9.30 |
0.61 |
0.76 |
3 |
A' |
1105 |
1048 |
76.24 |
2.47 |
0.71 |
0.83 |
4 |
A' |
726 |
688 |
3.45 |
20.26 |
0.23 |
0.38 |
5 |
A" |
3618 |
3432 |
8.13 |
49.01 |
0.75 |
0.86 |
6 |
A" |
1195 |
1133 |
0.34 |
5.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5884.5 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5582.1 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.