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 |
1089 |
1089 |
280.54 |
2.46 |
0.56 |
0.72 |
2 |
A1 |
658 |
658 |
8.13 |
10.51 |
0.01 |
0.01 |
3 |
A1 |
458 |
458 |
0.01 |
6.86 |
0.13 |
0.23 |
4 |
A1 |
268 |
268 |
0.12 |
1.60 |
0.58 |
0.73 |
5 |
A2 |
325 |
325 |
0.00 |
0.91 |
0.75 |
0.86 |
6 |
B1 |
920 |
920 |
370.00 |
2.66 |
0.75 |
0.86 |
7 |
B1 |
442 |
442 |
0.08 |
2.47 |
0.75 |
0.86 |
8 |
B2 |
1135 |
1135 |
197.48 |
1.68 |
0.75 |
0.86 |
9 |
B2 |
440 |
440 |
0.04 |
0.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2866.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2866.8 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.