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	hartrees
Energy at 0K	-191.468549
Energy at 298.15K
HF Energy	-190.837835
Nuclear repulsion energy	103.987752

Atom	x (Å)	y (Å)
C1	-0.150	-0.743
C2	0.000	0.720
C3	1.202	1.271
O4	-1.203	-1.309
H5	0.792	-1.306
H6	-0.904	1.301
H7	1.341	2.335
H8	2.089	0.660

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4706	2.4257	1.1956	1.0974	2.1790	3.4209	2.6422
C2	1.4706		1.3222	2.3590	2.1746	1.0751	2.0999	2.0894
C3	2.4257	1.3222		3.5273	2.6086	2.1065	1.0739	1.0765
O4	1.1956	2.3590	3.5273		1.9955	2.6275	4.4451	3.8360
H5	1.0974	2.1746	2.6086	1.9955		3.1101	3.6821	2.3546
H6	2.1790	1.0751	2.1065	2.6275	3.1101		2.4722	3.0607
H7	3.4209	2.0999	1.0739	4.4451	3.6821	2.4722		1.8345
H8	2.6422	2.0894	1.0765	3.8360	2.3546	3.0607	1.8345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.489	C1	C2	H6	116.879
C2	C1	O4	124.120	C2	C1	H5	114.960
C2	C3	H7	122.074	C2	C3	H8	120.817
C3	C2	H6	122.632	O4	C1	H5	120.921
H7	C3	H8	117.108

All results from a given calculation for CH₂CHCHO (Acrolein)

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

States and conformations

All results from a given calculation for CH₂CHCHO (Acrolein)