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

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at AM1
Rotational Constants (cm-1) from geometry optimized at AM1
See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C*V)

Jump to S1C1
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.043784
HF Energy0.043784
Nuclear repulsion energy53.305264
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 AM1
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2062 1966 1639.92 33.20 0.62 0.77
2 Σ 887 846 71.12 67.66 0.55 0.71
3 Π 919 876 223.59 308.80 0.75 0.86
3 Π 491 468 0.95 5.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2179.5 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2078.1 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 AM1
B
0.22485

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.438
S2 0.000 0.000 0.991
O3 0.000 0.000 -1.599

Atom - Atom Distances (Å)
  N1 S2 O3
N11.42861.1613
S21.42862.5899
O31.16132.5899

picture of Nitrogen oxide sulfide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability