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	hartrees
Energy at 0K	-191.571056
Energy at 298.15K
HF Energy	-190.836777
Nuclear repulsion energy	103.283707

Atom	x (Å)	y (Å)
C1	-0.151	-0.746
C2	0.000	0.723
C3	1.212	1.278
O4	-1.214	-1.316
H5	0.797	-1.314
H6	-0.909	1.309
H7	1.353	2.349
H8	2.103	0.660

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4767	2.4400	1.2060	1.1047	2.1907	3.4413	2.6568
C2	1.4767		1.3331	2.3731	2.1869	1.0821	2.1154	2.1038
C3	2.4400	1.3331		3.5515	2.6244	2.1219	1.0807	1.0836
O4	1.2060	2.3731	3.5515		2.0104	2.6431	4.4747	3.8610
H5	1.1047	2.1869	2.6244	2.0104		3.1290	3.7048	2.3672
H6	2.1907	1.0821	2.1219	2.6431	3.1290		2.4899	3.0814
H7	3.4413	2.1154	1.0807	4.4747	3.7048	2.4899		1.8477
H8	2.6568	2.1038	1.0836	3.8610	2.3672	3.0814	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.462	C1	C2	H6	116.936
C2	C1	O4	124.090	C2	C1	H5	115.046
C2	C3	H7	122.067	C2	C3	H8	120.693
C3	C2	H6	122.602	O4	C1	H5	120.864
H7	C3	H8	117.240

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCD/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: CCD/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)