Vibrational Frequencies calculated at MP2/6-31G**
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' |
3964 |
3713 |
81.47 |
79.15 |
0.27 |
0.42 |
2 |
A' |
2375 |
2224 |
143.17 |
93.06 |
0.24 |
0.39 |
3 |
A' |
2324 |
2176 |
127.65 |
144.46 |
0.08 |
0.15 |
4 |
A' |
1074 |
1005 |
282.51 |
16.80 |
0.72 |
0.84 |
5 |
A' |
1027 |
962 |
136.37 |
19.27 |
0.75 |
0.86 |
6 |
A' |
931 |
871 |
54.29 |
10.02 |
0.73 |
0.84 |
7 |
A' |
856 |
802 |
164.20 |
8.27 |
0.18 |
0.31 |
8 |
A' |
713 |
667 |
84.06 |
5.65 |
0.71 |
0.83 |
9 |
A" |
2318 |
2171 |
238.56 |
57.20 |
0.75 |
0.86 |
10 |
A" |
998 |
935 |
114.42 |
21.66 |
0.75 |
0.86 |
11 |
A" |
757 |
709 |
90.70 |
11.15 |
0.75 |
0.86 |
12 |
A" |
223 |
209 |
122.47 |
2.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8779.1 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 8221.7 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.