Vibrational Frequencies calculated at QCISD(T)=FULL/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 |
A1 |
1252 |
1201 |
0.00 |
|
|
|
| 2 |
A1 |
699 |
670 |
0.00 |
|
|
|
| 3 |
A1 |
431 |
413 |
0.00 |
|
|
|
| 4 |
B1 |
613 |
588 |
0.00 |
|
|
|
| 5 |
B2 |
1431 |
1372 |
0.00 |
|
|
|
| 6 |
B2 |
347 |
333 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2386.7 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2288.9 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.