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	hartrees
Energy at 0K	-27.948253
Energy at 298.15K
HF Energy	-27.948253
Nuclear repulsion energy	15.416969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3723	3723	54.59	126.17	0.29	0.45
2	A'	1095	1095	33.91	8.33	0.75	0.86
3	A'	536	536	4.00	33.91	0.40	0.57

Atom	x (Å)	y (Å)
O1	0.015	1.763
I2	0.015	-0.305
H3	-0.921	2.073

	O1	I2	H3
O1		2.0678	0.9863
I2	2.0678		2.5560
H3	0.9863	2.5560

Number	Element	Mulliken
1	O	-0.658
2	I	0.300
3	H	0.358

All results from a given calculation for HOI (Hypoiodous acid)

using model chemistry: wB97X-D/CEP-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
	-2.089	-0.952	0.000	2.296
CHELPG
AIM
ESP

	x	y	z
x	1.243	-0.345	0.000
y	-0.345	5.707	0.000
z	0.000	0.000	0.573

<r²>	40.309
(<r²>)^1/2	6.349