Vibrational Frequencies calculated at MP2/6-311G**
| 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 |
3446 |
3275 |
0.00 |
578.48 |
0.31 |
0.47 |
| 2 |
Ag |
2075 |
1971 |
0.00 |
5.25 |
0.75 |
0.86 |
| 3 |
Ag |
1162 |
1105 |
0.00 |
32.89 |
0.71 |
0.83 |
| 4 |
Ag |
912 |
867 |
0.00 |
22.04 |
0.23 |
0.37 |
| 5 |
Ag |
317 |
301 |
0.00 |
4.49 |
0.17 |
0.29 |
| 6 |
Au |
959 |
911 |
123.80 |
0.00 |
0.00 |
0.00 |
| 7 |
Au |
248 |
235 |
0.03 |
0.00 |
0.75 |
0.86 |
| 8 |
Bg |
699 |
665 |
0.00 |
4.82 |
0.75 |
0.86 |
| 9 |
Bu |
3447 |
3275 |
18.22 |
0.00 |
0.31 |
0.47 |
| 10 |
Bu |
1703 |
1618 |
83.21 |
0.00 |
0.38 |
0.55 |
| 11 |
Bu |
1121 |
1065 |
404.27 |
0.00 |
0.00 |
0.00 |
| 12 |
Bu |
284 |
270 |
6.83 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8186.3 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 7778.7 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.