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	hartrees
Energy at 0K	-472.024202
Energy at 298.15K	-472.026521
HF Energy	-472.024202
Nuclear repulsion energy	55.534552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3116	4.67
2	A	2478	2363	67.17
3	A	1210	1154	34.58
4	A	961	916	4.84
5	A	709	676	24.68
6	A	535	510	85.37

Atom	x (Å)	y (Å)	z (Å)
S1	-0.591	-0.093	0.010
O2	1.118	0.027	-0.124
H3	-0.960	1.230	0.005
H4	1.470	0.043	0.826

	S1	O2	H3	H4
S1		1.7177	1.3740	2.2201
O2	1.7177		2.4049	1.0136
H3	1.3740	2.4049		2.8264
H4	2.2201	1.0136	2.8264

Number	Element	Mulliken
1	S	0.057
2	O	-0.517
3	H	0.102
4	H	0.358

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

using model chemistry: PBEPBE/3-21G*

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
	0.168	0.938	1.724	1.970
CHELPG
AIM
ESP

	x	y	z
x	3.472	-0.401	0.257
y	-0.401	2.459	-0.008
z	0.257	-0.008	1.880

<r²>	32.724
(<r²>)^1/2	5.721