Vibrational Frequencies calculated at CID/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 |
3278 |
3029 |
0.00 |
|
|
|
| 2 |
Ag |
1765 |
1631 |
0.00 |
|
|
|
| 3 |
Ag |
1432 |
1323 |
0.00 |
|
|
|
| 4 |
Au |
1084 |
1002 |
0.00 |
|
|
|
| 5 |
B1u |
3258 |
3011 |
15.64 |
|
|
|
| 6 |
B1u |
1541 |
1424 |
6.11 |
|
|
|
| 7 |
B2g |
971 |
897 |
0.00 |
|
|
|
| 8 |
B2u |
3370 |
3113 |
27.10 |
|
|
|
| 9 |
B2u |
861 |
796 |
0.32 |
|
|
|
| 10 |
B3g |
3345 |
3090 |
0.00 |
|
|
|
| 11 |
B3g |
1287 |
1189 |
0.00 |
|
|
|
| 12 |
B3u |
1012 |
936 |
118.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11601.6 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 10719.8 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.