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	hartrees
Energy at 0K	-191.612655
Energy at 298.15K
HF Energy	-190.835159
Nuclear repulsion energy	102.814421

Atom	x (Å)	y (Å)
C1	-0.153	-0.743
C2	0.000	0.726
C3	1.225	1.276
O4	-1.225	-1.319
H5	0.799	-1.310
H6	-0.908	1.319
H7	1.374	2.348
H8	2.110	0.646

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4772	2.4442	1.2167	1.1085	2.1961	3.4481	2.6554
C2	1.4772		1.3422	2.3841	2.1871	1.0847	2.1258	2.1111
C3	2.4442	1.3422		3.5684	2.6201	2.1331	1.0829	1.0861
O4	1.2167	2.3841	3.5684		2.0246	2.6573	4.4950	3.8708
H5	1.1085	2.1871	2.6201	2.0246		3.1348	3.7027	2.3541
H6	2.1961	1.0847	2.1331	2.6573	3.1348		2.5034	3.0919
H7	3.4481	2.1258	1.0829	4.4950	3.7027	2.5034		1.8541
H8	2.6554	2.1111	1.0861	3.8708	2.3541	3.0919	1.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.131	C1	C2	H6	117.190
C2	C1	O4	124.213	C2	C1	H5	114.777
C2	C3	H7	122.108	C2	C3	H8	120.408
C3	C2	H6	122.679	O4	C1	H5	121.010
H7	C3	H8	117.484

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD(T)/daug-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 CH2CHCHO (Acrolein)

using model chemistry: CCSD(T)/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)