Vibrational Frequencies calculated at MP2/cc-pV(T+d)Z
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 |
2312 |
2202 |
56.67 |
265.59 |
0.01 |
0.02 |
2 |
A1 |
983 |
936 |
292.00 |
5.81 |
0.53 |
0.69 |
3 |
A1 |
562 |
536 |
73.56 |
8.54 |
0.25 |
0.40 |
4 |
E |
2320 |
2210 |
108.67 |
68.71 |
0.75 |
0.86 |
4 |
E |
2320 |
2210 |
108.67 |
68.71 |
0.75 |
0.86 |
5 |
E |
989 |
942 |
69.58 |
11.01 |
0.75 |
0.86 |
5 |
E |
989 |
942 |
69.58 |
11.01 |
0.75 |
0.86 |
6 |
E |
679 |
647 |
28.20 |
6.24 |
0.75 |
0.86 |
6 |
E |
679 |
647 |
28.20 |
6.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5916.7 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 5635.6 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.