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	hartrees
Energy at 0K	-473.575980
Energy at 298.15K	-473.578364
HF Energy	-473.575980
Nuclear repulsion energy	58.222288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4141	3770	116.25
2	A	2816	2564	9.99
3	A	1295	1179	61.82
4	A	1125	1024	6.36
5	A	882	803	81.90
6	A	489	445	91.18

Atom	x (Å)	y (Å)	z (Å)
S1	-0.567	-0.089	0.011
O2	1.062	0.020	-0.115
H3	-0.861	1.211	-0.002
H4	1.448	0.049	0.743

	S1	O2	H3	H4
S1		1.6374	1.3326	2.1490
O2	1.6374		2.2648	0.9414
H3	1.3326	2.2648		2.6908
H4	2.1490	0.9414	2.6908

Number	Element	Mulliken
1	S	0.116
2	O	-0.501
3	H	0.180
4	H	0.205

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

using model chemistry: HF/aug-cc-pVTZ

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
	0.099	0.895	1.442	1.700
CHELPG
AIM
ESP

	x	y	z
x	4.384	-0.138	0.079
y	-0.138	3.676	0.005
z	0.079	0.005	3.704

<r²>	31.074
(<r²>)^1/2	5.574