Vibrational Frequencies calculated at CCSD/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 |
1148 |
1087 |
503.46 |
|
|
|
2 |
A1 |
793 |
752 |
34.12 |
|
|
|
3 |
A1 |
483 |
458 |
0.05 |
|
|
|
4 |
E |
1297 |
1229 |
334.13 |
|
|
|
4 |
E |
1297 |
1229 |
334.13 |
|
|
|
5 |
E |
571 |
541 |
3.71 |
|
|
|
5 |
E |
571 |
541 |
3.71 |
|
|
|
6 |
E |
354 |
336 |
0.09 |
|
|
|
6 |
E |
354 |
336 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3434.5 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 3253.5 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.