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	hartrees
Energy at 0K	-473.789550
Energy at 298.15K
HF Energy	-473.789550
Nuclear repulsion energy	50.053780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3806	102.19
2	A'	1188	1188	48.07
3	A'	886	886	69.85

Atom	x (Å)	y (Å)
S1	0.037	-0.597
O2	0.037	1.027
H3	-0.878	1.333

	S1	O2	H3
S1		1.6245	2.1353
O2	1.6245		0.9638
H3	2.1353	0.9638

Number	Element	Mulliken
1	S	0.034
2	O	-0.266
3	H	0.232

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

using model chemistry: PBE1PBE/cc-pV(T+d)Z

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
	-1.536	0.773	0.000	1.720
CHELPG
AIM
ESP

	x	y	z
x	2.580	-0.219	0.000
y	-0.219	3.997	0.000
z	0.000	0.000	2.261

<r²>	27.958
(<r²>)^1/2	5.288