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	hartrees
Energy at 0K	-473.919974
Energy at 298.15K
HF Energy	-473.919974
Nuclear repulsion energy	50.027322

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'	3849	3849	103.45	74.43	0.26	0.41
2	A'	1214	1214	50.96	5.93	0.49	0.66
3	A'	890	890	60.52	14.09	0.28	0.44

Atom	x (Å)	y (Å)
S1	0.037	-0.597
O2	0.037	1.028
H3	-0.878	1.331

	S1	O2	H3
S1		1.6258	2.1340
O2	1.6258		0.9629
H3	2.1340	0.9629

Number	Element	Mulliken
1	S	-0.018
2	O	-0.338
3	H	0.355

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

using model chemistry: wB97X-D/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
	-1.524	0.855	0.000	1.748
CHELPG
AIM
ESP

	x	y	z
x	2.552	-0.228	0.000
y	-0.228	3.773	0.000
z	0.000	0.000	2.203

<r²>	27.827
(<r²>)^1/2	5.275