Vibrational Frequencies calculated at MP2=FULL/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 |
3451 |
3274 |
0.00 |
581.99 |
0.31 |
0.47 |
2 |
Ag |
2094 |
1986 |
0.00 |
5.28 |
0.75 |
0.86 |
3 |
Ag |
1163 |
1103 |
0.00 |
32.72 |
0.71 |
0.83 |
4 |
Ag |
915 |
868 |
0.00 |
21.98 |
0.23 |
0.38 |
5 |
Ag |
310 |
294 |
0.00 |
4.42 |
0.18 |
0.31 |
6 |
Au |
961 |
912 |
124.21 |
0.00 |
0.00 |
0.00 |
7 |
Au |
250 |
237 |
0.02 |
0.00 |
0.75 |
0.86 |
8 |
Bg |
697 |
661 |
0.00 |
4.54 |
0.75 |
0.86 |
9 |
Bu |
3452 |
3274 |
17.65 |
0.00 |
0.31 |
0.47 |
10 |
Bu |
1708 |
1620 |
83.59 |
0.00 |
0.38 |
0.55 |
11 |
Bu |
1123 |
1066 |
399.18 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
284 |
269 |
6.91 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8203.3 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7781.6 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.