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

using model chemistry: MP2=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2=FULL/TZVP
 hartrees
Energy at 0K-527.338705
Energy at 298.15K-527.339614
HF Energy-526.758115
Nuclear repulsion energy87.652513
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 MP2=FULL/TZVP
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' 1726 1645 382.99 61.52 0.21 0.35
2 A' 935 890 15.94 27.64 0.19 0.32
3 A' 542 516 1.55 129.05 0.48 0.65

Unscaled Zero Point Vibrational Energy (zpe) 1601.3 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1525.5 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 MP2=FULL/TZVP
ABC
6.80691 0.21735 0.21063

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.622 0.000
S2 -0.535 -0.871 0.000
O3 1.070 1.197 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.58571.2146
S21.58572.6175
O31.21462.6175

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 137.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability