Vibrational Frequencies calculated at QCISD(T)/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 |
1754 |
1664 |
|
|
|
|
| 2 |
A1 |
1194 |
1133 |
|
|
|
|
| 3 |
A1 |
568 |
539 |
|
|
|
|
| 4 |
A1 |
331 |
314 |
|
|
|
|
| 5 |
A1 |
168 |
159 |
|
|
|
|
| 6 |
A2 |
535 |
508 |
|
|
|
|
| 7 |
A2 |
147 |
139 |
|
|
|
|
| 8 |
B1 |
342 |
324 |
|
|
|
|
| 9 |
B2 |
1238 |
1174 |
|
|
|
|
| 10 |
B2 |
970 |
920 |
|
|
|
|
| 11 |
B2 |
431 |
409 |
|
|
|
|
| 12 |
B2 |
416 |
395 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4046.5 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3838.5 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.