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	hartrees
Energy at 0K	-474.566312
Energy at 298.15K	-474.568642
HF Energy	-474.566312
Nuclear repulsion energy	56.460127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3537	42.48
2	A	2628	2521	57.51
3	A	1241	1190	42.06
4	A	1001	961	3.12
5	A	757	726	42.36
6	A	515	494	93.62

Atom	x (Å)	y (Å)	z (Å)
S1	-0.585	-0.091	0.007
O2	1.101	0.029	-0.119
H3	-0.889	1.229	0.038
H4	1.440	-0.011	0.795

	S1	O2	H3	H4
S1		1.6949	1.3547	2.1739
O2	1.6949		2.3290	0.9752
H3	1.3547	2.3290		2.7445
H4	2.1739	0.9752	2.7445

Number	Element	Mulliken
1	S	0.138
2	O	-0.655
3	H	0.089
4	H	0.429

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

using model chemistry: TPSSh/6-31G*

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
	0.007	0.861	1.638	1.850
CHELPG
AIM
ESP

	x	y	z
x	3.480	-0.315	0.144
y	-0.315	2.667	0.002
z	0.144	0.002	2.192

<r²>	32.035
(<r²>)^1/2	5.660