Vibrational Frequencies calculated at B3LYP/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3208 |
3100 |
0.00 |
|
|
|
2 |
Ag |
3081 |
2977 |
0.00 |
|
|
|
3 |
Ag |
1735 |
1676 |
0.00 |
|
|
|
4 |
Ag |
1473 |
1424 |
0.00 |
|
|
|
5 |
Ag |
1411 |
1363 |
0.00 |
|
|
|
6 |
Ag |
1256 |
1213 |
0.00 |
|
|
|
7 |
Ag |
687 |
663 |
0.00 |
|
|
|
8 |
Ag |
211 |
204 |
0.00 |
|
|
|
9 |
Ag |
173 |
167 |
0.00 |
|
|
|
10 |
Au |
1092 |
1055 |
64.54 |
|
|
|
11 |
Au |
975 |
943 |
226.76 |
|
|
|
12 |
Au |
180 |
174 |
6.01 |
|
|
|
13 |
Au |
76 |
74 |
2.09 |
|
|
|
14 |
Bg |
1072 |
1036 |
0.00 |
|
|
|
15 |
Bg |
948 |
916 |
0.00 |
|
|
|
16 |
Bg |
269 |
260 |
0.00 |
|
|
|
17 |
Bu |
3297 |
3186 |
1730.66 |
|
|
|
18 |
Bu |
3075 |
2972 |
298.93 |
|
|
|
19 |
Bu |
1797 |
1736 |
810.11 |
|
|
|
20 |
Bu |
1448 |
1399 |
0.03 |
|
|
|
21 |
Bu |
1406 |
1359 |
50.88 |
|
|
|
22 |
Bu |
1257 |
1214 |
363.59 |
|
|
|
23 |
Bu |
711 |
687 |
49.41 |
|
|
|
24 |
Bu |
272 |
263 |
56.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15554.1 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 15029.9 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.
Geometric Data calculated at B3LYP/6-311G*
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