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	hartrees
Energy at 0K	-191.687393
Energy at 298.15K
HF Energy	-190.836069
Nuclear repulsion energy	103.226518

Atom	x (Å)	y (Å)
C1	-0.155	-0.738
C2	0.000	0.724
C3	1.222	1.267
O4	-1.221	-1.314
H5	0.797	-1.300
H6	-0.902	1.319
H7	1.375	2.336
H8	2.102	0.637

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4697	2.4320	1.2123	1.1055	2.1878	3.4334	2.6422
C2	1.4697		1.3369	2.3759	2.1753	1.0802	2.1188	2.1035
C3	2.4320	1.3369		3.5540	2.6024	2.1237	1.0798	1.0828
O4	1.2123	2.3759	3.5540		2.0182	2.6521	4.4793	3.8534
H5	1.1055	2.1753	2.6024	2.0182		3.1215	3.6821	2.3355
H6	2.1878	1.0802	2.1237	2.6521	3.1215		2.4933	3.0798
H7	3.4334	2.1188	1.0798	4.4793	3.6821	2.4933		1.8486
H8	2.6422	2.1035	1.0828	3.8534	2.3355	3.0798	1.8486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.034	C1	C2	H6	117.367
C2	C1	O4	124.437	C2	C1	H5	114.537
C2	C3	H7	122.136	C2	C3	H8	120.397
C3	C2	H6	122.599	O4	C1	H5	121.026
H7	C3	H8	117.467

All results from a given calculation for CH₂CHCHO (Acrolein)

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

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)