Vibrational Frequencies calculated at MP2=FULL/aug-cc-pCVTZ
| 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 |
1957 |
1957 |
436.97 |
13.48 |
0.13 |
0.23 |
| 2 |
A1 |
972 |
972 |
63.91 |
8.98 |
0.05 |
0.10 |
| 3 |
A1 |
586 |
586 |
6.16 |
0.93 |
0.75 |
0.86 |
| 4 |
B1 |
785 |
785 |
32.63 |
0.40 |
0.75 |
0.86 |
| 5 |
B2 |
1253 |
1253 |
418.24 |
1.15 |
0.75 |
0.86 |
| 6 |
B2 |
620 |
620 |
6.32 |
1.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3086.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3086.4 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.