Vibrational Frequencies calculated at QCISD/cc-pVTZ-PP
| 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 |
1629 |
1629 |
12.02 |
|
|
|
| 2 |
Ag |
276 |
276 |
78.25 |
|
|
|
| 3 |
Ag |
148 |
148 |
78.89 |
|
|
|
| 4 |
Au |
58 |
58 |
78.92 |
|
|
|
| 5 |
B1u |
658 |
658 |
13.56 |
|
|
|
| 6 |
B1u |
192 |
192 |
57.86 |
|
|
|
| 7 |
B2g |
502 |
502 |
12.12 |
|
|
|
| 8 |
B2u |
806 |
806 |
13.07 |
|
|
|
| 9 |
B2u |
120 |
120 |
68.86 |
|
|
|
| 10 |
B3g |
927 |
927 |
12.30 |
|
|
|
| 11 |
B3g |
218 |
218 |
70.32 |
|
|
|
| 12 |
B3u |
255 |
255 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2894.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2894.9 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.