Vibrational Frequencies calculated at CCD/6-31+G**
| 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 |
3236 |
3049 |
0.00 |
|
|
|
| 2 |
Ag |
1732 |
1632 |
0.00 |
|
|
|
| 3 |
Ag |
1408 |
1327 |
0.00 |
|
|
|
| 4 |
Au |
1059 |
998 |
0.00 |
|
|
|
| 5 |
B1u |
3217 |
3031 |
16.68 |
|
|
|
| 6 |
B1u |
1521 |
1433 |
4.95 |
|
|
|
| 7 |
B2g |
929 |
875 |
0.00 |
|
|
|
| 8 |
B2u |
3328 |
3136 |
28.70 |
|
|
|
| 9 |
B2u |
850 |
801 |
0.27 |
|
|
|
| 10 |
B3g |
3303 |
3112 |
0.00 |
|
|
|
| 11 |
B3g |
1268 |
1195 |
0.00 |
|
|
|
| 12 |
B3u |
984 |
927 |
112.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11416.7 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 10757.9 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.