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	hartrees
Energy at 0K	-474.565847
Energy at 298.15K	-474.568164
HF Energy	-474.565847
Nuclear repulsion energy	56.855295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3862	3676	85.85
2	A	2676	2547	24.87
3	A	1197	1140	43.35
4	A	1021	972	3.20
5	A	779	741	58.73
6	A	480	457	110.27

Atom	x (Å)	y (Å)	z (Å)
S1	-0.582	-0.090	0.007
O2	1.091	0.030	-0.117
H3	-0.861	1.231	0.049
H4	1.454	-0.029	0.774

	S1	O2	H3	H4
S1		1.6820	1.3503	2.1775
O2	1.6820		2.2972	0.9643
H3	1.3503	2.2972		2.7337
H4	2.1775	0.9643	2.7337

Number	Element	Mulliken
1	S	0.136
2	O	-0.587
3	H	0.073
4	H	0.378

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

using model chemistry: mPW1PW91/6-31+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
	-0.137	0.886	1.687	1.911
CHELPG
AIM
ESP

	x	y	z
x	3.908	-0.229	0.033
y	-0.229	3.036	0.006
z	0.033	0.006	2.992

<r²>	32.014
(<r²>)^1/2	5.658