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	hartrees
Energy at 0K	-535.991799
Energy at 298.15K
HF Energy	-535.991799
Nuclear repulsion energy	50.984518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3787	81.04
2	A'	1249	1249	38.96
3	A'	754	754	2.45

Atom	x (Å)	y (Å)
O1	0.036	1.102
H2	-0.912	1.305
Cl3	0.036	-0.596

	O1	H2	Cl3
O1		0.9697	1.6980
H2	0.9697		2.1240
Cl3	1.6980	2.1240

Number	Element	Mulliken
1	O	-0.291
2	H	0.201
3	Cl	0.090

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

using model chemistry: B1B95/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
	-1.653	0.211	0.000	1.666
CHELPG
AIM
ESP

	x	y	z
x	1.541	-0.222	0.000
y	-0.222	3.115	0.000
z	0.000	0.000	1.137

<r²>	29.060
(<r²>)^1/2	5.391