Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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 |
3188 |
2997 |
3.98 |
77.00 |
0.08 |
0.15 |
| 2 |
A1 |
1502 |
1411 |
0.00 |
9.68 |
0.75 |
0.86 |
| 3 |
A1 |
753 |
707 |
12.06 |
11.60 |
0.08 |
0.14 |
| 4 |
A1 |
294 |
277 |
0.50 |
4.17 |
0.51 |
0.67 |
| 5 |
A2 |
1216 |
1143 |
0.00 |
6.62 |
0.75 |
0.86 |
| 6 |
B1 |
3273 |
3076 |
0.47 |
48.67 |
0.75 |
0.86 |
| 7 |
B1 |
929 |
873 |
1.51 |
1.81 |
0.75 |
0.86 |
| 8 |
B2 |
1323 |
1244 |
42.58 |
1.78 |
0.75 |
0.86 |
| 9 |
B2 |
818 |
769 |
121.86 |
3.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6647.5 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 6248.0 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.