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 |
3634 |
3424 |
37.08 |
95.29 |
0.12 |
0.22 |
2 |
A1 |
2668 |
2514 |
91.29 |
87.93 |
0.13 |
0.23 |
3 |
A1 |
1696 |
1598 |
83.50 |
4.00 |
0.73 |
0.85 |
4 |
A1 |
1400 |
1319 |
51.71 |
7.76 |
0.06 |
0.11 |
5 |
A1 |
1194 |
1125 |
0.23 |
16.44 |
0.52 |
0.69 |
6 |
A2 |
889 |
838 |
0.00 |
0.86 |
0.75 |
0.86 |
7 |
B1 |
1040 |
980 |
36.29 |
1.26 |
0.75 |
0.86 |
8 |
B1 |
620 |
584 |
254.16 |
0.07 |
0.75 |
0.86 |
9 |
B2 |
3742 |
3525 |
31.14 |
54.67 |
0.75 |
0.86 |
10 |
B2 |
2754 |
2595 |
166.50 |
33.64 |
0.75 |
0.86 |
11 |
B2 |
1160 |
1093 |
42.00 |
1.96 |
0.75 |
0.86 |
12 |
B2 |
754 |
711 |
0.15 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10774.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10152.0 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.