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 |
A |
837 |
792 |
16.06 |
|
|
|
2 |
A |
602 |
570 |
17.12 |
|
|
|
3 |
A |
332 |
315 |
0.46 |
|
|
|
4 |
A |
123 |
116 |
0.31 |
|
|
|
5 |
B |
644 |
610 |
27.66 |
|
|
|
6 |
B |
441 |
418 |
5.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1489.0 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 1410.5 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.