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	hartrees
Energy at 0K	-473.771085
Energy at 298.15K
HF Energy	-473.771085
Nuclear repulsion energy	49.406040

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'	3804	3651	101.05	74.13	0.27	0.43
2	A'	1152	1106	42.52	9.79	0.66	0.79
3	A'	865	830	68.99	16.32	0.28	0.43

Atom	x (Å)	y (Å)
S1	0.037	-0.606
O2	0.037	1.043
H3	-0.879	1.349

	S1	O2	H3
S1		1.6482	2.1580
O2	1.6482		0.9652
H3	2.1580	0.9652

Number	Element	Mulliken
1	S	0.064
2	O	-0.373
3	H	0.309

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

using model chemistry: PBE1PBE/TZVP

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.761	0.543	0.000	1.843
CHELPG
AIM
ESP

	x	y	z
x	1.943	-0.218	0.000
y	-0.218	3.915	0.000
z	0.000	0.000	1.696

<r²>	28.524
(<r²>)^1/2	5.341