Vibrational Frequencies calculated at MP2/CEP-31G*
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' |
3852 |
3657 |
66.30 |
77.43 |
0.27 |
0.43 |
2 |
A' |
2294 |
2178 |
125.78 |
100.83 |
0.40 |
0.57 |
3 |
A' |
2238 |
2124 |
93.43 |
164.35 |
0.08 |
0.16 |
4 |
A' |
1010 |
959 |
189.38 |
13.85 |
0.74 |
0.85 |
5 |
A' |
987 |
937 |
105.21 |
11.60 |
0.75 |
0.86 |
6 |
A' |
921 |
874 |
106.33 |
10.92 |
0.74 |
0.85 |
7 |
A' |
829 |
787 |
128.41 |
8.11 |
0.46 |
0.63 |
8 |
A' |
683 |
648 |
69.70 |
4.51 |
0.63 |
0.77 |
9 |
A" |
2241 |
2128 |
209.78 |
81.00 |
0.75 |
0.86 |
10 |
A" |
965 |
916 |
78.90 |
17.42 |
0.75 |
0.86 |
11 |
A" |
726 |
689 |
74.19 |
9.57 |
0.75 |
0.86 |
12 |
A" |
223 |
212 |
137.30 |
2.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8484.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8055.0 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.