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	hartrees
Energy at 0K	-468.125923
Energy at 298.15K	-468.128140
HF Energy	-468.125923
Nuclear repulsion energy	56.460649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4181	3413	31.74
2	A	3226	2634	21.99
3	A	1542	1259	13.15
4	A	1218	994	24.56
5	A	1017	830	1.62
6	A	345	281	54.60

Atom	x (Å)	y (Å)	z (Å)
S1	-0.588	-0.089	-0.000
O2	1.099	0.045	-0.117
H3	-0.814	1.223	0.143
H4	1.435	-0.167	0.795

	S1	O2	H3	H4
S1		1.6967	1.3382	2.1758
O2	1.6967		2.2612	0.9949
H3	1.3382	2.2612		2.7231
H4	2.1758	0.9949	2.7231

Number	Element	Mulliken
1	S	0.203
2	O	-0.332
3	H	-0.040
4	H	0.169

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

using model chemistry: HF/STO-3G

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
	-0.263	0.378	1.383	1.458
CHELPG
AIM
ESP

	x	y	z
x	2.186	-0.385	0.272
y	-0.385	1.219	-0.008
z	0.272	-0.008	0.592

<r²>	30.702
(<r²>)^1/2	5.541