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	hartrees
Energy at 0K	-473.917189
Energy at 298.15K
HF Energy	-473.917189
Nuclear repulsion energy	49.338055

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'	3786	3646	106.92	73.47	0.28	0.44
2	A'	1162	1119	41.22	7.48	0.67	0.80
3	A'	834	803	53.64	16.37	0.32	0.49

Atom	x (Å)	y (Å)
S1	0.037	-0.606
O2	0.037	1.045
H3	-0.881	1.346

	S1	O2	H3
S1		1.6509	2.1573
O2	1.6509		0.9657
H3	2.1573	0.9657

Number	Element	Mulliken
1	S	0.132
2	O	-0.438
3	H	0.305

All results from a given calculation for SOH (Sulfur Hydroxide)

using model chemistry: B3PW91/6-311G**

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.784	0.613	0.000	1.887
CHELPG
AIM
ESP

	x	y	z
x	1.880	-0.285	0.000
y	-0.285	3.770	0.000
z	0.000	0.000	1.601

<r²>	28.629
(<r²>)^1/2	5.351