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

using model chemistry: QCISD(T)=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-870.333718
Energy at 298.15K 
HF Energy-869.806020
Nuclear repulsion energy138.597660
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 QCISD(T)=FULL/6-31+G**
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' 1096 1096        
2 A' 646 646        
3 A' 365 365        

Unscaled Zero Point Vibrational Energy (zpe) 1053.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1053.4 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 QCISD(T)=FULL/6-31+G**
ABC
1.28652 0.16269 0.14442

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.497 0.795 0.000
S2 0.000 0.688 0.000
S3 -0.749 -1.086 0.000

Atom - Atom Distances (Å)
  O1 S2 S3
O11.50112.9294
S21.50111.9255
S32.92941.9255

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 116.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability