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	hartrees
Energy at 0K	-474.572077
Energy at 298.15K	-474.574408
HF Energy	-474.572077
Nuclear repulsion energy	57.109635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3821	3674	72.86
2	A	2617	2517	16.88
3	A	1211	1164	41.54
4	A	1014	976	1.92
5	A	784	754	54.26
6	A	488	469	76.92

Atom	x (Å)	y (Å)	z (Å)
S1	-0.578	-0.090	0.010
O2	1.086	0.022	-0.118
H3	-0.872	1.231	0.007
H4	1.434	0.034	0.780

	S1	O2	H3	H4
S1		1.6725	1.3534	2.1576
O2	1.6725		2.3045	0.9625
H3	1.3534	2.3045		2.7106
H4	2.1576	0.9625	2.7106

Number	Element	Mulliken
1	S	0.034
2	O	-0.344
3	H	0.092
4	H	0.218

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

using model chemistry: B3PW91/cc-pVTZ

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
	0.081	0.828	1.454	1.675
CHELPG
AIM
ESP

	x	y	z
x	4.018	-0.205	0.100
y	-0.205	3.272	0.001
z	0.100	0.001	2.743

<r²>	31.569
(<r²>)^1/2	5.619