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	hartrees
Energy at 0K	-473.696997
Energy at 298.15K
HF Energy	-473.696997
Nuclear repulsion energy	48.602830

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'	3627	3586	89.38	76.92	0.22	0.37
2	A'	1115	1102	36.57	14.38	0.50	0.67
3	A'	795	786	51.64	18.11	0.30	0.46

Atom	x (Å)	y (Å)
S1	0.037	-0.615
O2	0.037	1.061
H3	-0.897	1.361

	S1	O2	H3
S1		1.6760	2.1861
O2	1.6760		0.9811
H3	2.1861	0.9811

Number	Element	Mulliken
1	S	0.095
2	O	-0.473
3	H	0.379

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

using model chemistry: PBEPBEultrafine/6-31+G**

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
	-1.719	0.700	0.000	1.857
CHELPG
AIM
ESP

	x	y	z
x	2.796	-0.134	0.000
y	-0.134	4.444	0.000
z	0.000	0.000	2.188

<r²>	29.293
(<r²>)^1/2	5.412