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	hartrees
Energy at 0K	-535.771697
Energy at 298.15K	-535.772808
HF Energy	-535.771697
Nuclear repulsion energy	51.588320

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'	3847	3847	87.17	57.34	0.19	0.32
2	A'	1279	1279	46.35	2.80	0.43	0.60
3	A'	787	787	11.11	14.62	0.21	0.35

Atom	x (Å)	y (Å)
O1	0.036	1.087
H2	-0.899	1.318
Cl3	0.036	-0.589

	O1	H2	Cl3
O1		0.9631	1.6754
H2	0.9631		2.1235
Cl3	1.6754	2.1235

Number	Element	Mulliken
1	O	-0.274
2	H	0.261
3	Cl	0.013

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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
	-1.514	0.396	0.000	1.565
CHELPG
AIM
ESP

	x	y	z
x	2.750	-0.140	0.000
y	-0.140	4.019	0.000
z	0.000	0.000	2.622

<r²>	28.964
(<r²>)^1/2	5.382