Vibrational Frequencies calculated at MP2=FULL/daug-cc-pVDZ
| 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 |
1932 |
1932 |
423.52 |
13.72 |
0.13 |
0.23 |
| 2 |
A1 |
938 |
938 |
66.71 |
9.42 |
0.05 |
0.10 |
| 3 |
A1 |
566 |
566 |
5.90 |
1.01 |
0.75 |
0.86 |
| 4 |
B1 |
773 |
773 |
31.00 |
0.37 |
0.75 |
0.86 |
| 5 |
B2 |
1205 |
1205 |
420.73 |
1.31 |
0.75 |
0.86 |
| 6 |
B2 |
605 |
605 |
5.22 |
1.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3009.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3009.1 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.