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	hartrees
Energy at 0K	-473.818659
Energy at 298.15K
HF Energy	-473.818659
Nuclear repulsion energy	46.579072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3442	52.50
2	A'	1175	1125	53.58
3	A'	769	736	31.53

Atom	x (Å)	y (Å)
S1	0.037	-0.645
O2	0.037	1.111
H3	-0.891	1.436

	S1	O2	H3
S1		1.7567	2.2787
O2	1.7567		0.9835
H3	2.2787	0.9835

Number	Element	Mulliken
1	S	0.215
2	O	-0.627
3	H	0.412

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
	-2.034	0.344	0.000	2.063
CHELPG
AIM
ESP

	x	y	z
x	1.581	-0.351	0.000
y	-0.351	4.130	0.000
z	0.000	0.000	1.313

<r²>	30.744
(<r²>)^1/2	5.545