Vibrational Frequencies calculated at MP2=FULL/daug-cc-pVTZ
| 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 |
3186 |
3186 |
4.62 |
99.03 |
0.04 |
0.08 |
| 2 |
A1 |
1506 |
1506 |
0.10 |
6.25 |
0.66 |
0.79 |
| 3 |
A1 |
748 |
748 |
10.09 |
16.12 |
0.06 |
0.11 |
| 4 |
A1 |
291 |
291 |
0.43 |
3.29 |
0.39 |
0.56 |
| 5 |
A2 |
1202 |
1202 |
0.00 |
1.65 |
0.75 |
0.86 |
| 6 |
B1 |
3233 |
3233 |
0.82 |
44.22 |
0.75 |
0.86 |
| 7 |
B1 |
922 |
922 |
1.27 |
0.32 |
0.75 |
0.86 |
| 8 |
B2 |
1310 |
1310 |
38.11 |
0.00 |
0.75 |
0.86 |
| 9 |
B2 |
805 |
805 |
119.05 |
3.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6601.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6601.8 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.