Vibrational Frequencies calculated at MP2/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 |
3125 |
3007 |
4.93 |
105.36 |
0.05 |
0.09 |
2 |
A1 |
1449 |
1394 |
0.01 |
6.76 |
0.66 |
0.80 |
3 |
A1 |
730 |
703 |
11.46 |
17.88 |
0.05 |
0.10 |
4 |
A1 |
286 |
276 |
0.48 |
3.81 |
0.39 |
0.56 |
5 |
A2 |
1176 |
1132 |
0.00 |
2.06 |
0.75 |
0.86 |
6 |
B1 |
3223 |
3101 |
0.68 |
47.10 |
0.75 |
0.86 |
7 |
B1 |
899 |
865 |
0.90 |
0.45 |
0.75 |
0.86 |
8 |
B2 |
1278 |
1229 |
42.38 |
0.02 |
0.75 |
0.86 |
9 |
B2 |
788 |
758 |
129.73 |
3.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6477.4 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 6231.9 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.