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	hartrees
Energy at 0K	-473.756068
Energy at 298.15K
HF Energy	-473.756068
Nuclear repulsion energy	49.107815

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'	3799	3799	103.59	90.30	0.18	0.31
2	A'	1174	1174	49.93	6.55	0.35	0.52
3	A'	860	860	66.49	13.37	0.33	0.49

Atom	x (Å)	y (Å)
S1	0.037	-0.609
O2	0.037	1.050
H3	-0.884	1.346

	S1	O2	H3
S1		1.6597	2.1609
O2	1.6597		0.9671
H3	2.1609	0.9671

Number	Element	Mulliken
1	S	0.218
2	O	-0.449
3	H	0.231

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

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
	-1.457	0.670	0.000	1.603
CHELPG
AIM
ESP

	x	y	z
x	3.946	-0.162	0.000
y	-0.162	4.893	0.000
z	0.000	0.000	3.376

<r²>	28.829
(<r²>)^1/2	5.369