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	hartrees
Energy at 0K	-535.695475
Energy at 298.15K	-535.696545
HF Energy	-535.695475
Nuclear repulsion energy	49.711345

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'	3593	3573	52.60	56.46	0.29	0.46
2	A'	1196	1189	39.17	3.66	0.69	0.81
3	A'	700	696	1.23	13.89	0.29	0.44

Atom	x (Å)	y (Å)
O1	0.037	1.134
H2	-0.932	1.312
Cl3	0.037	-0.611

	O1	H2	Cl3
O1		0.9849	1.7454
H2	0.9849		2.1528
Cl3	1.7454	2.1528

Number	Element	Mulliken
1	O	-0.264
2	H	0.196
3	Cl	0.068

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

using model chemistry: PBEPBEultrafine/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
	-1.605	0.250	0.000	1.624
CHELPG
AIM
ESP

	x	y	z
x	1.595	-0.234	0.000
y	-0.234	3.226	0.000
z	0.000	0.000	1.137

<r²>	30.053
(<r²>)^1/2	5.482