Vibrational Frequencies calculated at CID/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 |
3479 |
3253 |
0.00 |
|
|
|
| 2 |
Ag |
2223 |
2079 |
0.00 |
|
|
|
| 3 |
Ag |
1222 |
1143 |
0.00 |
|
|
|
| 4 |
Ag |
956 |
894 |
0.00 |
|
|
|
| 5 |
Ag |
397 |
372 |
0.00 |
|
|
|
| 6 |
Au |
1007 |
942 |
180.09 |
|
|
|
| 7 |
Au |
241 |
225 |
0.02 |
|
|
|
| 8 |
Bg |
702 |
657 |
0.00 |
|
|
|
| 9 |
Bu |
3479 |
3254 |
1.58 |
|
|
|
| 10 |
Bu |
1783 |
1667 |
127.49 |
|
|
|
| 11 |
Bu |
1151 |
1077 |
563.57 |
|
|
|
| 12 |
Bu |
294 |
275 |
10.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8467.3 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 7918.6 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.