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	hartrees
Energy at 0K	-474.025856
Energy at 298.15K
HF Energy	-474.025856
Nuclear repulsion energy	49.417655

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'	3747	3622	92.26	81.97	0.26	0.41
2	A'	1178	1139	48.59	6.67	0.51	0.68
3	A'	843	815	60.23	14.79	0.26	0.41

Atom	x (Å)	y (Å)
S1	0.037	-0.605
O2	0.037	1.042
H3	-0.880	1.348

	S1	O2	H3
S1		1.6474	2.1582
O2	1.6474		0.9667
H3	2.1582	0.9667

Number	Element	Mulliken
1	S	0.058
2	O	-0.289
3	H	0.231

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

using model chemistry: B3LYP/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.535	0.681	0.000	1.679
CHELPG
AIM
ESP

	x	y	z
x	2.578	-0.233	0.000
y	-0.233	4.115	0.000
z	0.000	0.000	2.250

<r²>	28.472
(<r²>)^1/2	5.336