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	hartrees
Energy at 0K	-471.912121
Energy at 298.15K	-471.914356
HF Energy	-471.849699
Nuclear repulsion energy	53.828624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3418	3418	10.34
2	A	2410	2410	69.45
3	A	1248	1248	37.24
4	A	936	936	1.32
5	A	690	690	8.06
6	A	439	439	101.91

Atom	x (Å)	y (Å)	z (Å)
S1	-0.618	-0.093	0.000
O2	1.166	0.047	-0.117
H3	-0.930	1.243	0.122
H4	1.492	-0.133	0.811

	S1	O2	H3	H4
S1		1.7932	1.3773	2.2606
O2	1.7932		2.4249	1.0000
H3	1.3773	2.4249		2.8691
H4	2.2606	1.0000	2.8691

Number	Element	Mulliken
1	S	0.155
2	O	-0.572
3	H	0.057
4	H	0.360

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

using model chemistry: B2PLYP/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
	-0.138	0.786	1.914	2.074
CHELPG
AIM
ESP

	x	y	z
x	3.656	-0.444	0.194
y	-0.444	2.461	0.020
z	0.194	0.020	1.484

<r²>	34.426
(<r²>)^1/2	5.867