Vibrational Frequencies calculated at MP2=FULL/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 |
Ag |
3487 |
3259 |
0.00 |
585.54 |
0.31 |
0.47 |
2 |
Ag |
2080 |
1943 |
0.00 |
4.53 |
0.75 |
0.86 |
3 |
Ag |
1178 |
1101 |
0.00 |
35.55 |
0.72 |
0.84 |
4 |
Ag |
931 |
870 |
0.00 |
22.89 |
0.26 |
0.41 |
5 |
Ag |
345 |
323 |
0.00 |
3.74 |
0.13 |
0.23 |
6 |
Au |
965 |
902 |
135.55 |
0.00 |
0.00 |
0.00 |
7 |
Au |
250 |
234 |
0.01 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
716 |
669 |
0.00 |
8.37 |
0.75 |
0.86 |
9 |
Bu |
3489 |
3260 |
7.35 |
0.00 |
0.30 |
0.46 |
10 |
Bu |
1729 |
1616 |
81.40 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1123 |
1050 |
435.60 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
286 |
267 |
6.13 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8289.8 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7746.0 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.