Vibrational Frequencies calculated at MP2/cc-pVQZ
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 |
3444 |
3266 |
0.00 |
581.12 |
0.29 |
0.45 |
2 |
Ag |
2097 |
1989 |
0.00 |
4.56 |
0.74 |
0.85 |
3 |
Ag |
1153 |
1094 |
0.00 |
32.57 |
0.57 |
0.73 |
4 |
Ag |
920 |
872 |
0.00 |
29.71 |
0.16 |
0.28 |
5 |
Ag |
309 |
293 |
0.00 |
2.63 |
0.38 |
0.55 |
6 |
Au |
956 |
907 |
116.83 |
0.00 |
0.75 |
0.86 |
7 |
Au |
247 |
234 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
681 |
646 |
0.00 |
1.83 |
0.75 |
0.86 |
9 |
Bu |
3445 |
3267 |
33.74 |
0.00 |
0.29 |
0.45 |
10 |
Bu |
1708 |
1620 |
102.87 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1115 |
1057 |
399.61 |
0.00 |
0.41 |
0.58 |
12 |
Bu |
282 |
268 |
6.07 |
0.00 |
0.33 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 8178.4 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 7756.4 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.