Vibrational Frequencies calculated at MP2=FULL/aug-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 |
3182 |
3027 |
4.72 |
98.68 |
0.04 |
0.08 |
| 2 |
A1 |
1503 |
1430 |
0.12 |
6.10 |
0.66 |
0.80 |
| 3 |
A1 |
747 |
710 |
9.99 |
15.74 |
0.06 |
0.11 |
| 4 |
A1 |
291 |
277 |
0.42 |
3.32 |
0.40 |
0.57 |
| 5 |
A2 |
1207 |
1149 |
0.00 |
1.65 |
0.75 |
0.86 |
| 6 |
B1 |
3234 |
3077 |
0.76 |
44.20 |
0.75 |
0.86 |
| 7 |
B1 |
924 |
879 |
1.29 |
0.32 |
0.75 |
0.86 |
| 8 |
B2 |
1313 |
1249 |
38.22 |
0.00 |
0.75 |
0.86 |
| 9 |
B2 |
805 |
766 |
119.38 |
3.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6602.6 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 6281.7 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.