Vibrational Frequencies calculated at QCISD/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 |
3346 |
3225 |
0.00 |
|
|
|
| 2 |
Ag |
2050 |
1976 |
0.00 |
|
|
|
| 3 |
Ag |
1196 |
1152 |
0.00 |
|
|
|
| 4 |
Ag |
909 |
876 |
0.00 |
|
|
|
| 5 |
Ag |
378 |
365 |
0.00 |
|
|
|
| 6 |
Au |
954 |
919 |
164.84 |
|
|
|
| 7 |
Au |
229 |
220 |
0.07 |
|
|
|
| 8 |
Bg |
695 |
669 |
0.00 |
|
|
|
| 9 |
Bu |
3349 |
3227 |
1.93 |
|
|
|
| 10 |
Bu |
1686 |
1625 |
78.60 |
|
|
|
| 11 |
Bu |
1121 |
1081 |
558.93 |
|
|
|
| 12 |
Bu |
288 |
278 |
8.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8100.7 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 7805.8 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.