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	hartrees
Energy at 0K	-473.985789
Energy at 298.15K
HF Energy	-473.985789
Nuclear repulsion energy	49.261149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3657	3657	73.26
2	A'	1158	1158	41.57
3	A'	809	809	49.93

Atom	x (Å)	y (Å)
S1	0.037	-0.607
O2	0.037	1.046
H3	-0.889	1.339

	S1	O2	H3
S1		1.6532	2.1550
O2	1.6532		0.9711
H3	2.1550	0.9711

Number	Element	Mulliken
1	S	0.023
2	O	-0.255
3	H	0.232

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

using model chemistry: B97D3/cc-pV(T+d)Z

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
	-1.509	0.794	0.000	1.705
CHELPG
AIM
ESP

	x	y	z
x	2.630	-0.235	0.000
y	-0.235	4.203	0.000
z	0.000	0.000	2.282

<r²>	28.472
(<r²>)^1/2	5.336