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	hartrees
Energy at 0K	-473.730006
Energy at 298.15K
HF Energy	-473.730006
Nuclear repulsion energy	49.951187

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'	3813	3649	98.31	79.64	0.26	0.41
2	A'	1204	1152	46.95	7.33	0.47	0.64
3	A'	885	847	57.69	13.45	0.28	0.43

Atom	x (Å)	y (Å)
S1	0.037	-0.598
O2	0.037	1.030
H3	-0.881	1.327

	S1	O2	H3
S1		1.6285	2.1328
O2	1.6285		0.9646
H3	2.1328	0.9646

Number	Element	Mulliken
1	S	-0.009
2	O	-0.343
3	H	0.352

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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
	-1.514	0.873	0.000	1.747
CHELPG
AIM
ESP

	x	y	z
x	2.566	-0.235	0.000
y	-0.235	3.797	0.000
z	0.000	0.000	2.208

<r²>	27.898
(<r²>)^1/2	5.282