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 |
2271 |
2152 |
50.74 |
|
|
|
2 |
A1 |
967 |
916 |
302.90 |
|
|
|
3 |
A1 |
549 |
520 |
69.18 |
|
|
|
4 |
E |
2285 |
2164 |
105.35 |
|
|
|
4 |
E |
2285 |
2164 |
105.35 |
|
|
|
5 |
E |
962 |
912 |
72.29 |
|
|
|
5 |
E |
962 |
912 |
72.29 |
|
|
|
6 |
E |
669 |
633 |
31.40 |
|
|
|
6 |
E |
669 |
633 |
31.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5809.2 cm
-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 5503.0 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.