Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
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 |
3470 |
3287 |
0.00 |
|
|
|
2 |
Ag |
2208 |
2092 |
0.00 |
|
|
|
3 |
Ag |
1189 |
1126 |
0.00 |
|
|
|
4 |
Ag |
933 |
884 |
0.00 |
|
|
|
5 |
Ag |
282 |
267 |
0.00 |
|
|
|
6 |
Au |
971 |
920 |
125.11 |
|
|
|
7 |
Au |
254 |
240 |
0.41 |
|
|
|
8 |
Bg |
666 |
631 |
0.00 |
|
|
|
9 |
Bu |
3471 |
3288 |
10.28 |
|
|
|
10 |
Bu |
1750 |
1658 |
129.02 |
|
|
|
11 |
Bu |
1172 |
1110 |
374.00 |
|
|
|
12 |
Bu |
290 |
275 |
5.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8326.9 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7888.9 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.