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	hartrees
Energy at 0K	-474.582635
Energy at 298.15K	-474.584929
HF Energy	-474.582635
Nuclear repulsion energy	56.368640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3617	66.48
2	A	2641	2542	30.94
3	A	1184	1139	39.18
4	A	1004	966	2.16
5	A	744	716	51.83
6	A	474	456	104.47

Atom	x (Å)	y (Å)	z (Å)
S1	-0.588	-0.090	0.006
O2	1.102	0.031	-0.118
H3	-0.862	1.234	0.054
H4	1.458	-0.036	0.784

	S1	O2	H3	H4
S1		1.6993	1.3526	2.1898
O2	1.6993		2.3101	0.9715
H3	1.3526	2.3101		2.7443
H4	2.1898	0.9715	2.7443

Number	Element	Mulliken
1	S	0.130
2	O	-0.571
3	H	0.068
4	H	0.373

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

using model chemistry: TPSSh/6-31+G**

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
	-0.146	0.850	1.676	1.885
CHELPG
AIM
ESP

	x	y	z
x	4.045	-0.231	0.032
y	-0.231	3.079	0.005
z	0.032	0.005	3.030

<r²>	32.395
(<r²>)^1/2	5.692