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	hartrees
Energy at 0K	-535.949634
Energy at 298.15K
HF Energy	-535.949634
Nuclear repulsion energy	49.337132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3545	43.05
2	A'	1190	1190	38.78
3	A'	660	660	0.92

Atom	x (Å)	y (Å)
O1	0.037	1.144
H2	-0.933	1.324
Cl3	0.037	-0.616

	O1	H2	Cl3
O1		0.9871	1.7596
H2	0.9871		2.1690
Cl3	1.7596	2.1690

Number	Element	Mulliken
1	O	-0.259
2	H	0.190
3	Cl	0.069

All results from a given calculation for HOCl (hypochlorous acid)

using model chemistry: BLYP/cc-pV(D+d)Z

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
	-1.585	0.225	0.000	1.601
CHELPG
AIM
ESP

<r²>	30.353
(<r²>)^1/2	5.509