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

using model chemistry: CCD/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/daug-cc-pVTZ
 hartrees
Energy at 0K-870.544980
Energy at 298.15K 
HF Energy-869.935480
Nuclear repulsion energy141.688171
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 CCD/daug-cc-pVTZ
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' 1251 1251 167.23      
2 A' 726 726 40.13      
3 A' 395 395 9.50      

Unscaled Zero Point Vibrational Energy (zpe) 1185.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1185.8 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 CCD/daug-cc-pVTZ
ABC
1.36231 0.16931 0.15060

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.455 0.790 0.000
S2 0.000 0.675 0.000
S3 -0.728 -1.070 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.45972.8680
S21.45971.8902
S32.86801.8902

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 117.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability