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 |
3188 |
3036 |
0.00 |
|
|
|
| 2 |
Ag |
1717 |
1635 |
0.00 |
|
|
|
| 3 |
Ag |
1402 |
1335 |
0.00 |
|
|
|
| 4 |
Au |
1057 |
1007 |
0.00 |
|
|
|
| 5 |
B1u |
3169 |
3018 |
16.76 |
|
|
|
| 6 |
B1u |
1510 |
1438 |
4.97 |
|
|
|
| 7 |
B2g |
935 |
891 |
0.00 |
|
|
|
| 8 |
B2u |
3269 |
3113 |
32.56 |
|
|
|
| 9 |
B2u |
846 |
806 |
0.54 |
|
|
|
| 10 |
B3g |
3246 |
3091 |
0.00 |
|
|
|
| 11 |
B3g |
1259 |
1199 |
0.00 |
|
|
|
| 12 |
B3u |
977 |
931 |
87.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11287.4 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 10749.0 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.