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 |
A |
252 |
236 |
4.08 |
8.60 |
0.59 |
0.74 |
2 |
A |
321 |
300 |
19.77 |
7.17 |
0.68 |
0.81 |
3 |
A |
675 |
631 |
3.40 |
13.16 |
0.19 |
0.32 |
4 |
A |
952 |
889 |
5.03 |
9.83 |
0.57 |
0.72 |
5 |
A |
1265 |
1182 |
1.38 |
20.91 |
0.68 |
0.81 |
6 |
A |
1511 |
1412 |
1.31 |
16.48 |
0.74 |
0.85 |
7 |
A |
2840 |
2653 |
2.02 |
110.06 |
0.16 |
0.27 |
8 |
A |
3178 |
2970 |
7.95 |
84.99 |
0.11 |
0.20 |
9 |
B |
270 |
252 |
42.39 |
0.90 |
0.75 |
0.86 |
10 |
B |
748 |
699 |
0.78 |
1.73 |
0.75 |
0.86 |
11 |
B |
815 |
761 |
19.73 |
9.17 |
0.75 |
0.86 |
12 |
B |
1057 |
987 |
31.96 |
6.97 |
0.75 |
0.86 |
13 |
B |
1335 |
1247 |
24.21 |
3.12 |
0.75 |
0.86 |
14 |
B |
2839 |
2653 |
5.48 |
86.40 |
0.75 |
0.86 |
15 |
B |
3247 |
3034 |
1.15 |
61.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10651.4 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 9952.6 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.