Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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 |
2432 |
2306 |
81.48 |
112.03 |
0.11 |
0.19 |
| 2 |
A1 |
1045 |
991 |
230.99 |
18.52 |
0.56 |
0.72 |
| 3 |
A1 |
949 |
899 |
9.83 |
6.84 |
0.47 |
0.64 |
| 4 |
A1 |
350 |
332 |
22.00 |
0.84 |
0.75 |
0.86 |
| 5 |
A2 |
815 |
772 |
0.00 |
14.78 |
0.75 |
0.86 |
| 6 |
B1 |
2434 |
2307 |
204.74 |
30.90 |
0.75 |
0.86 |
| 7 |
B1 |
778 |
737 |
185.73 |
5.07 |
0.75 |
0.86 |
| 8 |
B2 |
1147 |
1088 |
356.68 |
2.43 |
0.75 |
0.86 |
| 9 |
B2 |
994 |
942 |
11.35 |
9.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5471.6 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5187.1 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.