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 |
A1 |
3240 |
3073 |
29.41 |
99.99 |
0.17 |
0.28 |
2 |
A1 |
2239 |
2124 |
460.06 |
3.56 |
0.67 |
0.80 |
3 |
A1 |
1415 |
1342 |
19.12 |
3.24 |
0.35 |
0.52 |
4 |
A1 |
1159 |
1099 |
2.22 |
32.06 |
0.29 |
0.44 |
5 |
B1 |
589 |
559 |
5.69 |
0.67 |
0.75 |
0.86 |
6 |
B1 |
502 |
477 |
143.56 |
2.60 |
0.75 |
0.86 |
7 |
B2 |
3352 |
3179 |
9.92 |
54.40 |
0.75 |
0.86 |
8 |
B2 |
992 |
941 |
6.33 |
0.03 |
0.75 |
0.86 |
9 |
B2 |
443 |
420 |
2.04 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6965.4 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6607.4 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.