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	hartrees
Energy at 0K	-527.936464
Energy at 298.15K	-527.937345
HF Energy	-527.725312
Nuclear repulsion energy	88.207214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	1766	1766	369.94	54.73	0.54	0.70
2	A'	857	857	114.67	14.78	0.71	0.83
3	A'	534	534	0.90	2.61	0.57	0.73

Atom	x (Å)	y (Å)
N1	0.000	0.613
S2	-0.503	-0.891
O3	1.005	1.246

	N1	S2	O3
N1		1.5860	1.1881
S2	1.5860		2.6158
O3	1.1881	2.6158

Number	Element	Mulliken
1	N	0.229
2	S	0.297
3	O	-0.526

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

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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	x	y	z	Total
	-0.344	-0.642	0.000	0.728
CHELPG
AIM
ESP

	x	y	z
x	5.168	1.871	-0.001
y	1.871	7.355	-0.003
z	-0.001	-0.003	3.733

<r²>	54.735
(<r²>)^1/2	7.398