Vibrational Frequencies calculated at MP2=FULL/cc-pCVTZ
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 |
1133 |
1078 |
295.00 |
1.35 |
0.74 |
0.85 |
2 |
A1 |
683 |
649 |
11.76 |
5.69 |
0.00 |
0.00 |
3 |
A1 |
469 |
446 |
0.12 |
5.85 |
0.19 |
0.32 |
4 |
A1 |
268 |
255 |
0.05 |
2.25 |
0.66 |
0.80 |
5 |
A2 |
328 |
312 |
0.00 |
1.26 |
0.75 |
0.86 |
6 |
B1 |
933 |
887 |
396.73 |
2.37 |
0.75 |
0.86 |
7 |
B1 |
448 |
427 |
0.00 |
3.16 |
0.75 |
0.86 |
8 |
B2 |
1197 |
1138 |
207.41 |
0.49 |
0.75 |
0.86 |
9 |
B2 |
448 |
426 |
0.29 |
1.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2953.3 cm
-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 2808.8 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.