Vibrational Frequencies calculated at CCSD(T)/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 |
1225 |
0.00 |
|
|
|
2 |
A1 |
699 |
685 |
0.00 |
|
|
|
3 |
A1 |
431 |
422 |
0.00 |
|
|
|
4 |
B1 |
613 |
600 |
0.00 |
|
|
|
5 |
B2 |
1432 |
1402 |
0.00 |
|
|
|
6 |
B2 |
347 |
340 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2386.9 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 2336.3 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.