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	hartrees
Energy at 0K	-474.004336
Energy at 298.15K
HF Energy	-474.004336
Nuclear repulsion energy	48.808003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3568	69.53
2	A'	1138	1133	42.24
3	A'	780	777	45.30

Atom	x (Å)	y (Å)
S1	0.037	-0.613
O2	0.037	1.056
H3	-0.895	1.352

	S1	O2	H3
S1		1.6689	2.1748
O2	1.6689		0.9780
H3	2.1748	0.9780

Number	Element	Mulliken
1	S	0.037
2	O	-0.267
3	H	0.230

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

using model chemistry: BLYP/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
	-1.515	0.756	0.000	1.693
CHELPG
AIM
ESP

	x	y	z
x	2.647	-0.251	0.000
y	-0.251	4.278	0.000
z	0.000	0.000	2.276

<r²>	28.937
(<r²>)^1/2	5.379