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	hartrees
Energy at 0K	-474.386228
Energy at 298.15K	-474.388568
HF Energy	-474.279213
Nuclear repulsion energy	56.633817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3791	3791	49.61
2	A	2592	2592	40.77
3	A	1255	1255	44.07
4	A	1023	1023	3.25
5	A	744	744	44.87
6	A	519	519	116.49

Atom	x (Å)	y (Å)	z (Å)
S1	-0.585	-0.090	0.008
O2	1.096	0.027	-0.117
H3	-0.881	1.230	0.029
H4	1.465	0.002	0.772

	S1	O2	H3	H4
S1		1.6894	1.3534	2.1887
O2	1.6894		2.3190	0.9629
H3	1.3534	2.3190		2.7499
H4	2.1887	0.9629	2.7499

Number	Element	Mulliken
1	S	0.098
2	O	-0.661
3	H	0.137
4	H	0.426

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

using model chemistry: B2PLYP/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
	-0.150	0.910	1.819	2.039
CHELPG
AIM
ESP

	x	y	z
x	3.513	-0.270	0.140
y	-0.270	2.760	0.016
z	0.140	0.016	2.064

<r²>	32.252
(<r²>)^1/2	5.679