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All results from a given calculation for SSO (Disulfur monoxide)

using model chemistry: CID/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/daug-cc-pVDZ
 hartrees
Energy at 0K-870.306545
Energy at 298.15K 
HF Energy-869.869644
Nuclear repulsion energy140.246700
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CID/daug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1219 1219 189.97      
2 A' 729 729 46.29      
3 A' 391 391 10.82      

Unscaled Zero Point Vibrational Energy (zpe) 1169.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1169.7 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.
Rotational Constants (cm-1) from geometry optimized at CID/daug-cc-pVDZ
ABC
1.30792 0.16685 0.14797

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.479 0.781 0.000
S2 0.000 0.682 0.000
S3 -0.739 -1.073 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.48222.8911
S21.48221.9048
S32.89111.9048

picture of Disulfur monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 S2 S3 116.657
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability