Vibrational Frequencies calculated at QCISD/cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1834 |
1752 |
170.51 |
|
|
|
| 2 |
A1 |
1068 |
1020 |
173.83 |
|
|
|
| 3 |
A1 |
642 |
614 |
3.45 |
|
|
|
| 4 |
A1 |
443 |
424 |
0.89 |
|
|
|
| 5 |
A1 |
260 |
248 |
0.09 |
|
|
|
| 6 |
A2 |
159 |
152 |
0.00 |
|
|
|
| 7 |
B1 |
612 |
584 |
6.51 |
|
|
|
| 8 |
B1 |
331 |
317 |
0.01 |
|
|
|
| 9 |
B2 |
1388 |
1326 |
137.01 |
|
|
|
| 10 |
B2 |
1020 |
975 |
108.27 |
|
|
|
| 11 |
B2 |
468 |
447 |
0.32 |
|
|
|
| 12 |
B2 |
189 |
180 |
2.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4206.6 cm
-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4019.4 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.