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	hartrees
Energy at 0K	-474.475613
Energy at 298.15K	-474.477748
HF Energy	-474.475613
Nuclear repulsion energy	52.787696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3472	3472	19.72
2	A	2395	2395	89.05
3	A	1180	1180	40.80
4	A	872	872	0.74
5	A	638	638	13.26
6	A	386	386	118.61

Atom	x (Å)	y (Å)	z (Å)
S1	-0.636	-0.093	-0.004
O2	1.194	0.057	-0.111
H3	-0.896	1.262	0.182
H4	1.518	-0.238	0.778

	S1	O2	H3	H4
S1		1.8393	1.3924	2.2962
O2	1.8393		2.4301	0.9918
H3	1.3924	2.4301		2.9039
H4	2.2962	0.9918	2.9039

Number	Element	Mulliken
1	S	0.182
2	O	-0.620
3	H	0.062
4	H	0.376

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
	-0.407	0.575	1.946	2.070
CHELPG
AIM
ESP

	x	y	z
x	4.014	-0.345	0.114
y	-0.345	2.662	0.003
z	0.114	0.003	1.852

<r²>	35.297
(<r²>)^1/2	5.941