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	hartrees
Energy at 0K	-535.960053
Energy at 298.15K	-535.961145
HF Energy	-535.960053
Nuclear repulsion energy	50.739752

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'	3771	3639	65.21	56.59	0.26	0.42
2	A'	1279	1234	44.43	3.26	0.56	0.72
3	A'	740	714	4.06	15.18	0.26	0.41

Atom	x (Å)	y (Å)
O1	0.036	1.108
H2	-0.909	1.317
Cl3	0.036	-0.599

	O1	H2	Cl3
O1		0.9680	1.7072
H2	0.9680		2.1368
Cl3	1.7072	2.1368

Number	Element	Mulliken
1	O	-0.382
2	H	0.334
3	Cl	0.049

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.399	0.000	1.576
CHELPG
AIM
ESP

	x	y	z
x	2.107	-0.215	0.000
y	-0.215	3.476	0.000
z	0.000	0.000	1.809

<r²>	29.289
(<r²>)^1/2	5.412