Vibrational Frequencies calculated at CISD/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 |
3189 |
2991 |
0.00 |
|
|
|
| 2 |
Ag |
1724 |
1617 |
0.00 |
|
|
|
| 3 |
Ag |
1428 |
1339 |
0.00 |
|
|
|
| 4 |
Au |
1066 |
1000 |
0.00 |
|
|
|
| 5 |
B1u |
3162 |
2965 |
19.91 |
|
|
|
| 6 |
B1u |
1549 |
1453 |
4.99 |
|
|
|
| 7 |
B2g |
981 |
920 |
0.00 |
|
|
|
| 8 |
B2u |
3267 |
3064 |
45.46 |
|
|
|
| 9 |
B2u |
874 |
820 |
1.06 |
|
|
|
| 10 |
B3g |
3240 |
3038 |
0.00 |
|
|
|
| 11 |
B3g |
1291 |
1211 |
0.00 |
|
|
|
| 12 |
B3u |
1006 |
944 |
104.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11388.5 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 10680.2 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.