Vibrational Frequencies calculated at MP2=FULL/Sadlej_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 |
3131 |
3131 |
4.87 |
104.93 |
0.05 |
0.09 |
2 |
A1 |
1449 |
1449 |
0.00 |
6.77 |
0.66 |
0.80 |
3 |
A1 |
732 |
732 |
11.20 |
17.82 |
0.05 |
0.10 |
4 |
A1 |
287 |
287 |
0.47 |
3.78 |
0.39 |
0.56 |
5 |
A2 |
1179 |
1179 |
0.00 |
2.04 |
0.75 |
0.86 |
6 |
B1 |
3229 |
3229 |
0.74 |
46.92 |
0.75 |
0.86 |
7 |
B1 |
899 |
899 |
0.95 |
0.44 |
0.75 |
0.86 |
8 |
B2 |
1278 |
1278 |
42.10 |
0.02 |
0.75 |
0.86 |
9 |
B2 |
791 |
791 |
128.52 |
3.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6487.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6487.0 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.