Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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' |
3632 |
3424 |
27.61 |
121.14 |
0.06 |
0.12 |
2 |
A' |
2291 |
2159 |
75.10 |
221.03 |
0.04 |
0.08 |
3 |
A' |
2245 |
2117 |
175.63 |
124.44 |
0.27 |
0.42 |
4 |
A' |
1592 |
1501 |
43.10 |
1.69 |
0.46 |
0.63 |
5 |
A' |
1018 |
960 |
226.68 |
3.83 |
0.71 |
0.83 |
6 |
A' |
963 |
907 |
102.23 |
6.83 |
0.73 |
0.84 |
7 |
A' |
858 |
809 |
49.84 |
13.92 |
0.14 |
0.25 |
8 |
A' |
719 |
678 |
46.97 |
5.89 |
0.58 |
0.73 |
9 |
A' |
371 |
349 |
184.90 |
1.03 |
0.34 |
0.50 |
10 |
A" |
3735 |
3521 |
38.44 |
44.55 |
0.75 |
0.86 |
11 |
A" |
2295 |
2163 |
146.36 |
61.07 |
0.75 |
0.86 |
12 |
A" |
1020 |
961 |
61.12 |
9.69 |
0.75 |
0.86 |
13 |
A" |
919 |
866 |
67.98 |
1.41 |
0.75 |
0.86 |
14 |
A" |
632 |
596 |
19.96 |
1.13 |
0.75 |
0.86 |
15 |
A" |
176 |
166 |
7.43 |
0.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11232.2 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 10588.6 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.