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	hartrees
Energy at 0K	-474.488076
Energy at 298.15K	-474.490259
HF Energy	-474.488076
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3739	38.15
2	A	2516	2516	38.60
3	A	1217	1217	37.20
4	A	953	953	3.13
5	A	689	689	15.50
6	A	389	389	150.52

Atom	x (Å)	y (Å)	z (Å)
S1	-0.619	-0.092	-0.001
O2	1.154	0.052	-0.112
H3	-0.867	1.250	0.157
H4	1.545	-0.200	0.750

	S1	O2	H3	H4
S1		1.7826	1.3732	2.2931
O2	1.7826		2.3645	0.9789
H3	1.3732	2.3645		2.8761
H4	2.2931	0.9789	2.8761

Number	Element	Mulliken
1	S	0.184
2	O	-0.682
3	H	0.110
4	H	0.387

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

using model chemistry: wB97X-D/SDD

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
	-0.552	0.691	2.118	2.295
CHELPG
AIM
ESP

	x	y	z
x	3.948	-0.322	0.076
y	-0.322	2.541	0.021
z	0.076	0.021	1.487

<r²>	34.189
(<r²>)^1/2	5.847