Vibrational Frequencies calculated at QCISD/cc-pVDZ
| 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 |
3271 |
3138 |
0.00 |
|
|
|
| 2 |
Ag |
1792 |
1719 |
0.00 |
|
|
|
| 3 |
Ag |
1308 |
1255 |
0.00 |
|
|
|
| 4 |
Ag |
1170 |
1122 |
0.00 |
|
|
|
| 5 |
Ag |
556 |
533 |
0.00 |
|
|
|
| 6 |
Au |
923 |
886 |
55.21 |
|
|
|
| 7 |
Au |
343 |
330 |
6.60 |
|
|
|
| 8 |
Bg |
812 |
779 |
0.00 |
|
|
|
| 9 |
Bu |
3262 |
3129 |
10.60 |
|
|
|
| 10 |
Bu |
1303 |
1250 |
44.91 |
|
|
|
| 11 |
Bu |
1197 |
1148 |
249.66 |
|
|
|
| 12 |
Bu |
313 |
300 |
13.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8124.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7794.5 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.