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All results from a given calculation for SNO (Nitrogen oxide sulfide)

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-527.202753
Energy at 298.15K-527.203640
HF Energy-526.754492
Nuclear repulsion energy88.761709
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 CISD/6-311G*
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' 540 500 0.47      
2 A' 1993 1844 553.93      
3 A' 855 791 81.06      

Unscaled Zero Point Vibrational Energy (zpe) 1693.7 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 1567.2 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 CISD/6-311G*
ABC
7.85122 0.22019 0.21418

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.617 0.000
S2 -0.499 -0.887 0.000
O3 0.998 1.234 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.58381.1738
S21.58382.5958
O31.17382.5958

picture of Nitrogen oxide sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 O3 140.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability