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	hartrees
Energy at 0K	-535.728254
Energy at 298.15K	-535.729352
HF Energy	-535.728254
Nuclear repulsion energy	50.645037

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'	3784	3638	80.40	54.06	0.29	0.45
2	A'	1253	1205	39.26	2.94	0.72	0.84
3	A'	759	729	1.74	17.45	0.29	0.45

Atom	x (Å)	y (Å)
O1	0.037	1.111
H2	-0.915	1.307
Cl3	0.037	-0.600

	O1	H2	Cl3
O1		0.9712	1.7109
H2	0.9712		2.1312
Cl3	1.7109	2.1312

Number	Element	Mulliken
1	O	-0.287
2	H	0.202
3	Cl	0.085

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

using model chemistry: PBE1PBE/cc-pVDZ

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
	-1.659	0.229	0.000	1.674
CHELPG
AIM
ESP

	x	y	z
x	1.534	-0.221	0.000
y	-0.221	3.156	0.000
z	0.000	0.000	1.125

<r²>	29.357
(<r²>)^1/2	5.418