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	hartrees
Energy at 0K	-473.871451
Energy at 298.15K
HF Energy	-473.871451
Nuclear repulsion energy	49.322554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3780	3623	84.93
2	A'	1189	1140	52.77
3	A'	858	822	51.66

Atom	x (Å)	y (Å)
S1	0.037	-0.606
O2	0.037	1.045
H3	-0.886	1.341

	S1	O2	H3
S1		1.6510	2.1547
O2	1.6510		0.9696
H3	2.1547	0.9696

Number	Element	Mulliken
1	S	0.148
2	O	-0.514
3	H	0.366

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

using model chemistry: B3PW91/6-31G**

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
	-1.703	0.713	0.000	1.847
CHELPG
AIM
ESP

	x	y	z
x	1.975	-0.271	0.000
y	-0.271	3.622	0.000
z	0.000	0.000	1.657

<r²>	28.372
(<r²>)^1/2	5.327