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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-35.656972
Energy at 298.15K-35.657870
HF Energy-35.183517
Nuclear repulsion energy29.925829
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/CEP-31G*
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' 1750 1661 381.40 217.58 0.25 0.41
2 A' 933 885 19.58 9.81 0.26 0.41
3 A' 537 510 2.82 447.06 0.44 0.61

Unscaled Zero Point Vibrational Energy (zpe) 1609.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1528.1 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 MP2/CEP-31G*
ABC
6.44681 0.21278 0.20598

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.626 0.000
S2 -0.552 -0.872 0.000
O3 1.104 1.195 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.59611.2417
S21.59612.6480
O31.24172.6480

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 137.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability