Vibrational Frequencies calculated at MP2=FULL/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 |
750 |
713 |
54.80 |
12.47 |
0.00 |
0.00 |
| 2 |
A1 |
610 |
580 |
1.28 |
11.41 |
0.51 |
0.67 |
| 3 |
A1 |
365 |
347 |
35.66 |
1.08 |
0.52 |
0.69 |
| 4 |
A1 |
169 |
161 |
0.64 |
0.52 |
0.72 |
0.84 |
| 5 |
A2 |
359 |
341 |
0.00 |
1.93 |
0.75 |
0.86 |
| 6 |
B1 |
743 |
706 |
96.29 |
4.96 |
0.75 |
0.86 |
| 7 |
B1 |
245 |
233 |
14.99 |
0.05 |
0.75 |
0.86 |
| 8 |
B2 |
698 |
663 |
308.66 |
0.75 |
0.75 |
0.86 |
| 9 |
B2 |
395 |
376 |
18.02 |
1.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2166.6 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2059.1 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.