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All results from a given calculation for ClSO (Sulfur chloride oxide)

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-922.689041
Energy at 298.15K-922.689457
HF Energy-922.658208
Nuclear repulsion energy131.932636
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 B2PLYP=FULL/STO-3G
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' 988 988 27.05      
2 A' 508 508 49.22      
3 A' 280 280 3.68      

Unscaled Zero Point Vibrational Energy (zpe) 888.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 888.1 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 B2PLYP=FULL/STO-3G
ABC
0.80991 0.13985 0.11926

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.750 -1.169 0.000
S2 0.000 0.887 0.000
O3 1.594 0.710 0.000

Atom - Atom Distances (Å)
  Cl1 S2 O3
Cl12.18893.0049
S22.18891.6041
O33.00491.6041

picture of Sulfur chloride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 S2 O3 103.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability