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	hartrees
Energy at 0K	-474.569799
Energy at 298.15K	-474.572156
HF Energy	-474.569799
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3846	52.47
2	A	2613	2613	36.41
3	A	1265	1265	46.44
4	A	1040	1040	3.88
5	A	774	774	50.42
6	A	522	522	119.86

Atom	x (Å)	y (Å)	z (Å)
S1	-0.580	-0.090	0.009
O2	1.087	0.026	-0.117
H3	-0.874	1.230	0.026
H4	1.459	0.006	0.769

	S1	O2	H3	H4
S1		1.6758	1.3531	2.1778
O2	1.6758		2.3055	0.9605
H3	1.3531	2.3055		2.7368
H4	2.1778	0.9605	2.7368

Number	Element	Mulliken
1	S	0.087
2	O	-0.661
3	H	0.143
4	H	0.431

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

using model chemistry: wB97X-D/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
	-0.108	0.950	1.825	2.060
CHELPG
AIM
ESP

	x	y	z
x	3.431	-0.272	0.134
y	-0.272	2.735	0.013
z	0.134	0.013	2.044

<r²>	31.833
(<r²>)^1/2	5.642