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	hartrees
Energy at 0K	-533.359362
Energy at 298.15K	-533.358779
Nuclear repulsion energy	49.427617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2493	2392	10.43
2	A'	938	900	22.36
3	A'	705	677	0.64

Atom	x (Å)	y (Å)
O1	0.038	1.136
H2	-0.941	1.354
Cl3	0.038	-0.614

	O1	H2	Cl3
O1		1.0028	1.7505
H2	1.0028		2.1983
Cl3	1.7505	2.1983

Number	Element	Mulliken
1	O	-0.475
2	H	0.386
3	Cl	0.089

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

using model chemistry: B3PW91/3-21G*

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
	-1.903	0.379	0.000	1.940
CHELPG
AIM
ESP

<r²>	30.284
(<r²>)^1/2	5.503