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	hartrees
Energy at 0K	-472.143596
Energy at 298.15K	-472.145815
HF Energy	-472.143596
Nuclear repulsion energy	53.337810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3310	3253	8.07
2	A	2308	2269	100.35
3	A	1218	1198	37.65
4	A	905	890	0.41
5	A	660	649	10.84
6	A	449	441	88.79

Atom	x (Å)	y (Å)	z (Å)
S1	-0.623	-0.094	0.000
O2	1.178	0.046	-0.119
H3	-0.945	1.256	0.114
H4	1.484	-0.120	0.829

	S1	O2	H3	H4
S1		1.8104	1.3921	2.2641
O2	1.8104		2.4552	1.0093
H3	1.3921	2.4552		2.8820
H4	2.2641	1.0093	2.8820

Number	Element	Mulliken
1	S	0.120
2	O	-0.539
3	H	0.064
4	H	0.355

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

using model chemistry: B97D3/3-21G

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
	-0.042	0.813	1.861	2.032
CHELPG
AIM
ESP

	x	y	z
x	3.696	-0.453	0.190
y	-0.453	2.516	0.015
z	0.190	0.015	1.528

<r²>	34.686
(<r²>)^1/2	5.889