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 |
A1 |
3299 |
3083 |
28.36 |
93.75 |
0.12 |
0.21 |
2 |
A1 |
2245 |
2097 |
403.88 |
2.80 |
0.45 |
0.62 |
3 |
A1 |
1459 |
1363 |
14.29 |
3.42 |
0.62 |
0.77 |
4 |
A1 |
1173 |
1096 |
2.66 |
31.61 |
0.30 |
0.46 |
5 |
B1 |
583 |
545 |
31.96 |
0.52 |
0.75 |
0.86 |
6 |
B1 |
517 |
483 |
116.47 |
2.66 |
0.75 |
0.86 |
7 |
B2 |
3413 |
3189 |
8.30 |
55.22 |
0.75 |
0.86 |
8 |
B2 |
1014 |
948 |
6.55 |
0.04 |
0.75 |
0.86 |
9 |
B2 |
439 |
410 |
2.85 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7070.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6607.0 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.