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	hartrees
Energy at 0K	-474.597694
Energy at 298.15K	-474.599990
HF Energy	-474.597694
Nuclear repulsion energy	56.052083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3595	53.32
2	A	2595	2523	30.22
3	A	1185	1152	34.28
4	A	981	954	0.97
5	A	745	725	35.22
6	A	475	462	76.15

Atom	x (Å)	y (Å)	z (Å)
S1	-0.590	-0.091	0.008
O2	1.111	0.025	-0.119
H3	-0.879	1.244	0.024
H4	1.428	0.007	0.803

	S1	O2	H3	H4
S1		1.7100	1.3665	2.1716
O2	1.7100		2.3386	0.9751
H3	1.3665	2.3386		2.7320
H4	2.1716	0.9751	2.7320

Number	Element	Mulliken
1	S	0.080
2	O	-0.353
3	H	0.084
4	H	0.190

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

using model chemistry: TPSSh/cc-pVDZ

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
	-0.105	0.834	1.552	1.764
CHELPG
AIM
ESP

	x	y	z
x	3.603	-0.300	0.139
y	-0.300	2.812	-0.001
z	0.139	-0.001	1.985

<r²>	32.200
(<r²>)^1/2	5.674