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	hartrees
Energy at 0K	-474.528244
Energy at 298.15K	-474.530550
HF Energy	-474.528244
Nuclear repulsion energy	56.113935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3556	37.82
2	A	2543	2493	70.10
3	A	1222	1198	39.96
4	A	975	956	2.55
5	A	724	710	41.23
6	A	509	499	88.58

Atom	x (Å)	y (Å)	z (Å)
S1	-0.588	-0.092	0.007
O2	1.109	0.030	-0.119
H3	-0.901	1.236	0.036
H4	1.439	-0.008	0.800

	S1	O2	H3	H4
S1		1.7064	1.3646	2.1782
O2	1.7064		2.3499	0.9769
H3	1.3646	2.3499		2.7582
H4	2.1782	0.9769	2.7582

Number	Element	Mulliken
1	S	0.129
2	O	-0.632
3	H	0.086
4	H	0.417

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

using model chemistry: B97D3/6-31G*

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
	-0.011	0.848	1.614	1.823
CHELPG
AIM
ESP

	x	y	z
x	3.535	-0.321	0.139
y	-0.321	2.699	0.002
z	0.139	0.002	2.203

<r²>	32.236
(<r²>)^1/2	5.678