Vibrational Frequencies calculated at MP2/CEP-121G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3802 |
3710 |
58.50 |
117.15 |
0.27 |
0.43 |
2 |
A' |
2246 |
2192 |
123.41 |
125.65 |
0.40 |
0.57 |
3 |
A' |
2174 |
2121 |
90.59 |
282.14 |
0.06 |
0.11 |
4 |
A' |
988 |
964 |
227.82 |
33.19 |
0.74 |
0.85 |
5 |
A' |
962 |
939 |
160.71 |
23.90 |
0.75 |
0.86 |
6 |
A' |
894 |
872 |
48.82 |
15.52 |
0.74 |
0.85 |
7 |
A' |
710 |
693 |
104.46 |
21.05 |
0.35 |
0.52 |
8 |
A' |
669 |
653 |
155.25 |
9.06 |
0.55 |
0.71 |
9 |
A" |
2188 |
2135 |
203.74 |
108.39 |
0.75 |
0.86 |
10 |
A" |
934 |
912 |
106.60 |
37.22 |
0.75 |
0.86 |
11 |
A" |
684 |
668 |
75.08 |
25.14 |
0.75 |
0.86 |
12 |
A" |
202 |
197 |
229.84 |
4.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8225.3 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8027.9 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.