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	hartrees
Energy at 0K	-612.807525
Energy at 298.15K
HF Energy	-611.930285
Nuclear repulsion energy	149.939639

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.532	0.000
C2	1.477	0.715	0.000
O3	-0.837	1.359	0.000
Cl4	-0.450	-1.211	0.000
H5	1.706	1.775	0.000
H6	1.893	0.231	0.879
H7	1.893	0.231	-0.879

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4878	1.1766	1.8002	2.1104	2.1091	2.1091
C2	1.4878		2.4018	2.7240	1.0845	1.0864	1.0864
O3	1.1766	2.4018		2.5987	2.5768	3.0823	3.0823
Cl4	1.8002	2.7240	2.5987		3.6826	2.8888	2.8888
H5	2.1104	1.0845	2.5768	3.6826		1.7861	1.7861
H6	2.1091	1.0864	3.0823	2.8888	1.7861		1.7581
H7	2.1091	1.0864	3.0823	2.8888	1.7861	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.252	C1	C2	H6	109.041
C1	C2	H7	109.041	C2	C1	O3	128.312
C2	C1	Cl4	111.531	O3	C1	Cl4	120.157
H5	C2	H6	110.722	H5	C2	H7	110.722
H6	C2	H7	108.023

All results from a given calculation for CH₃COCl (Acetyl Chloride)

using model chemistry: CCSD=FULL/aug-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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All results from a given calculation for CH3COCl (Acetyl Chloride)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCl (Acetyl Chloride)