Vibrational Frequencies calculated at CCSD(T)/aug-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 |
1213 |
1167 |
0.00 |
|
|
|
2 |
A1 |
678 |
652 |
0.00 |
|
|
|
3 |
A1 |
408 |
393 |
0.00 |
|
|
|
4 |
B1 |
596 |
574 |
0.00 |
|
|
|
5 |
B2 |
1364 |
1313 |
0.00 |
|
|
|
6 |
B2 |
336 |
324 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2297.2 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 2211.1 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.