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	hartrees
Energy at 0K	-474.528438
Energy at 298.15K	-474.530750
HF Energy	-474.528438
Nuclear repulsion energy	56.660238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3819	84.50
2	A	2639	2639	17.67
3	A	1192	1192	39.57
4	A	1012	1012	2.84
5	A	804	804	43.46
6	A	462	462	84.46

Atom	x (Å)	y (Å)	z (Å)
S1	-0.584	-0.090	0.009
O2	1.096	0.022	-0.118
H3	-0.863	1.241	0.011
H4	1.434	0.026	0.789

	S1	O2	H3	H4
S1		1.6881	1.3599	2.1660
O2	1.6881		2.3110	0.9680
H3	1.3599	2.3110		2.7127
H4	2.1660	0.9680	2.7127

Number	Element	Mulliken
1	S	0.104
2	O	-0.381
3	H	0.081
4	H	0.196

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

using model chemistry: M06-2X/cc-pVDZ

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
	-0.178	0.884	1.585	1.824
CHELPG
AIM
ESP

	x	y	z
x	3.458	-0.299	0.138
y	-0.299	2.778	-0.006
z	0.138	-0.006	1.953

<r²>	31.783
(<r²>)^1/2	5.638