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	hartrees
Energy at 0K	-469.129510
Energy at 298.15K	-469.131668
HF Energy	-469.129510
Nuclear repulsion energy	55.093326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3272	45.07
2	A	2927	2585	39.19
3	A	1387	1225	12.61
4	A	1094	966	11.30
5	A	881	778	2.28
6	A	347	306	44.47

Atom	x (Å)	y (Å)	z (Å)
S1	-0.602	-0.090	-0.004
O2	1.130	0.053	-0.118
H3	-0.828	1.245	0.182
H4	1.424	-0.220	0.828

	S1	O2	H3	H4
S1		1.7414	1.3670	2.1940
O2	1.7414		2.3118	1.0275
H3	1.3670	2.3118		2.7634
H4	2.1940	1.0275	2.7634

Number	Element	Mulliken
1	S	0.137
2	O	-0.284
3	H	-0.019
4	H	0.166

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

using model chemistry: B1B95/STO-3G

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
	-0.117	0.346	1.320	1.370
CHELPG
AIM
ESP

	x	y	z
x	2.192	-0.371	0.227
y	-0.371	1.273	-0.008
z	0.227	-0.008	0.633

<r²>	31.577
(<r²>)^1/2	5.619