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	hartrees
Energy at 0K	-535.746916
Energy at 298.15K	-535.747999
HF Energy	-535.746916
Nuclear repulsion energy	50.383970

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'	3657	3632	59.81	53.37	0.26	0.41
2	A'	1229	1221	43.65	3.28	0.59	0.74
3	A'	721	716	5.82	13.05	0.23	0.38

Atom	x (Å)	y (Å)
O1	0.037	1.117
H2	-0.919	1.315
Cl3	0.037	-0.603

	O1	H2	Cl3
O1		0.9764	1.7197
H2	0.9764		2.1428
Cl3	1.7197	2.1428

Number	Element	Mulliken
1	O	-0.266
2	H	0.226
3	Cl	0.040

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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
	-1.525	0.333	0.000	1.561
CHELPG
AIM
ESP

	x	y	z
x	2.153	-0.196	0.000
y	-0.196	3.638	0.000
z	0.000	0.000	1.789

<r²>	29.699
(<r²>)^1/2	5.450