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	hartrees
Energy at 0K	-191.686469
Energy at 298.15K
HF Energy	-190.836147
Nuclear repulsion energy	103.252529

Atom	x (Å)	y (Å)
C1	-0.155	-0.738
C2	0.000	0.724
C3	1.221	1.267
O4	-1.221	-1.314
H5	0.796	-1.300
H6	-0.902	1.318
H7	1.374	2.336
H8	2.102	0.637

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4695	2.4317	1.2117	1.1052	2.1876	3.4330	2.6422
C2	1.4695		1.3367	2.3750	2.1751	1.0801	2.1184	2.1033
C3	2.4317	1.3367		3.5531	2.6026	2.1233	1.0798	1.0827
O4	1.2117	2.3750	3.5531		2.0174	2.6513	4.4781	3.8528
H5	1.1052	2.1751	2.6026	2.0174		3.1211	3.6821	2.3361
H6	2.1876	1.0801	2.1233	2.6513	3.1211		2.4926	3.0794
H7	3.4330	2.1184	1.0798	4.4781	3.6821	2.4926		1.8484
H8	2.6422	2.1033	1.0827	3.8528	2.3361	3.0794	1.8484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.047	C1	C2	H6	117.366
C2	C1	O4	124.420	C2	C1	H5	114.556
C2	C3	H7	122.127	C2	C3	H8	120.406
C3	C2	H6	122.587	O4	C1	H5	121.024
H7	C3	H8	117.467

All results from a given calculation for CH₂CHCHO (Acrolein)

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

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)