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	hartrees
Energy at 0K	-474.588095
Energy at 298.15K	-474.590386
HF Energy	-474.588095
Nuclear repulsion energy	56.058977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3714	3661	56.16
2	A	2543	2507	36.92
3	A	1179	1162	31.82
4	A	973	959	2.15
5	A	694	684	39.73
6	A	498	491	92.58

Atom	x (Å)	y (Å)	z (Å)
S1	-0.590	-0.091	0.007
O2	1.112	0.028	-0.118
H3	-0.894	1.237	0.031
H4	1.438	-0.002	0.794

	S1	O2	H3	H4
S1		1.7109	1.3627	2.1771
O2	1.7109		2.3470	0.9686
H3	1.3627	2.3470		2.7488
H4	2.1771	0.9686	2.7488

Number	Element	Mulliken
1	S	0.130
2	O	-0.485
3	H	0.070
4	H	0.284

All results from a given calculation for HOSH (hydrogen thioperoxide)

using model chemistry: B97D3/6-311G**

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
	-0.119	0.853	1.668	1.877
CHELPG
AIM
ESP

	x	y	z
x	3.712	-0.276	0.131
y	-0.276	2.917	0.016
z	0.131	0.016	2.225

<r²>	32.522
(<r²>)^1/2	5.703