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	hartrees
Energy at 0K	-474.534226
Energy at 298.15K	-474.536569
HF Energy	-474.534226
Nuclear repulsion energy	56.736359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3640	47.73
2	A	2569	2473	40.52
3	A	1246	1200	42.71
4	A	1014	976	2.82
5	A	753	725	47.47
6	A	523	503	116.14

Atom	x (Å)	y (Å)	z (Å)
S1	-0.583	-0.091	0.008
O2	1.093	0.027	-0.117
H3	-0.882	1.235	0.030
H4	1.460	0.001	0.774

	S1	O2	H3	H4
S1		1.6842	1.3591	2.1830
O2	1.6842		2.3190	0.9639
H3	1.3591	2.3190		2.7492
H4	2.1830	0.9639	2.7492

Number	Element	Mulliken
1	S	0.078
2	O	-0.654
3	H	0.148
4	H	0.429

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

using model chemistry: B3PW91/6-311G*

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
	-0.087	0.919	1.818	2.039
CHELPG
AIM
ESP

	x	y	z
x	3.497	-0.276	0.131
y	-0.276	2.767	0.015
z	0.131	0.015	2.064

<r²>	32.042
(<r²>)^1/2	5.661