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 |
3194 |
3009 |
8.14 |
84.93 |
0.10 |
0.19 |
| 2 |
A1 |
1530 |
1442 |
0.04 |
13.36 |
0.74 |
0.85 |
| 3 |
A1 |
754 |
710 |
13.60 |
11.56 |
0.11 |
0.20 |
| 4 |
A1 |
301 |
283 |
0.66 |
6.11 |
0.56 |
0.72 |
| 5 |
A2 |
1247 |
1175 |
0.00 |
13.56 |
0.75 |
0.86 |
| 6 |
B1 |
3275 |
3086 |
0.21 |
57.29 |
0.75 |
0.86 |
| 7 |
B1 |
952 |
897 |
1.97 |
3.57 |
0.75 |
0.86 |
| 8 |
B2 |
1377 |
1298 |
50.64 |
5.69 |
0.75 |
0.86 |
| 9 |
B2 |
817 |
769 |
121.71 |
5.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6722.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6334.3 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.