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	hartrees
Energy at 0K	-531.808314
Energy at 298.15K	-531.807719
Nuclear repulsion energy	47.772559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2387	2348	8.55
2	A'	889	875	22.60
3	A'	701	689	1.85

Atom	x (Å)	y (Å)
O1	0.039	1.182
H2	-0.964	1.361
Cl3	0.039	-0.636

	O1	H2	Cl3
O1		1.0183	1.8179
H2	1.0183		2.2343
Cl3	1.8179	2.2343

Number	Element	Mulliken
1	O	-0.450
2	H	0.376
3	Cl	0.073

All results from a given calculation for DOCl (Hypochlorous acid-d)

using model chemistry: LSDA/3-21G

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
	-1.965	0.516	0.000	2.031
CHELPG
AIM
ESP

	x	y	z
x	1.217	-0.332	0.000
y	-0.332	3.166	0.000
z	0.000	0.000	0.512

<r²>	31.767
(<r²>)^1/2	5.636