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	hartrees
Energy at 0K	-473.762581
Energy at 298.15K
HF Energy	-473.762581
Nuclear repulsion energy	49.235679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3623	3623	76.90
2	A'	1139	1139	40.43
3	A'	818	818	49.18

Atom	x (Å)	y (Å)
S1	0.037	-0.607
O2	0.037	1.046
H3	-0.895	1.337

	S1	O2	H3
S1		1.6532	2.1556
O2	1.6532		0.9766
H3	2.1556	0.9766

Number	Element	Mulliken
1	S	0.012
2	O	-0.243
3	H	0.231

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

using model chemistry: PBEPBEultrafine/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
	-1.517	0.844	0.000	1.736
CHELPG
AIM
ESP

	x	y	z
x	2.654	-0.239	0.000
y	-0.239	4.206	0.000
z	0.000	0.000	2.293

<r²>	28.555
(<r²>)^1/2	5.344