Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
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 |
220 |
210 |
2.96 |
3.54 |
0.35 |
0.52 |
2 |
A |
303 |
290 |
7.42 |
0.78 |
0.16 |
0.27 |
3 |
A |
664 |
635 |
2.77 |
13.34 |
0.13 |
0.23 |
4 |
A |
921 |
881 |
4.35 |
8.42 |
0.08 |
0.14 |
5 |
A |
1215 |
1162 |
0.50 |
3.11 |
0.71 |
0.83 |
6 |
A |
1470 |
1406 |
1.35 |
8.11 |
0.62 |
0.77 |
7 |
A |
2747 |
2627 |
0.47 |
142.80 |
0.05 |
0.09 |
8 |
A |
3123 |
2987 |
3.77 |
107.84 |
0.06 |
0.11 |
9 |
B |
239 |
229 |
33.32 |
0.18 |
0.75 |
0.86 |
10 |
B |
725 |
694 |
0.64 |
0.52 |
0.75 |
0.86 |
11 |
B |
806 |
771 |
16.95 |
4.82 |
0.75 |
0.86 |
12 |
B |
1012 |
968 |
16.91 |
0.79 |
0.75 |
0.86 |
13 |
B |
1265 |
1210 |
19.75 |
0.04 |
0.75 |
0.86 |
14 |
B |
2746 |
2627 |
0.60 |
46.14 |
0.75 |
0.86 |
15 |
B |
3188 |
3049 |
1.98 |
53.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10321.2 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 9871.2 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.