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

using model chemistry: CID/3-21G*

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/3-21G*
 hartrees
Energy at 0K-866.063221
Energy at 298.15K 
HF Energy-865.707871
Nuclear repulsion energy141.741611
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/3-21G*
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' 1234 1148 89.65      
2 A' 757 704 45.88      
3 A' 406 378 17.24      

Unscaled Zero Point Vibrational Energy (zpe) 1198.1 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1114.8 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 CID/3-21G*
ABC
1.37743 0.16927 0.15074

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.468 0.791 0.000
S2 0.000 0.665 0.000
S3 -0.734 -1.061 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.47362.8774
S21.47361.8753
S32.87741.8753

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 117.954
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability