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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-191.734784
Energy at 298.15K
HF Energy	-190.848125
Nuclear repulsion energy	103.662214

Atom	x (Å)	y (Å)
C1	-0.150	-0.744
C2	0.000	0.719
C3	1.206	1.274
O4	-1.209	-1.313
H5	0.797	-1.306
H6	-0.908	1.302
H7	1.345	2.342
H8	2.095	0.661

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4706	2.4314	1.2020	1.1016	2.1812	3.4288	2.6477
C2	1.4706		1.3279	2.3643	2.1770	1.0783	2.1077	2.0956
C3	2.4314	1.3279		3.5390	2.6131	2.1141	1.0768	1.0797
O4	1.2020	2.3643	3.5390		2.0057	2.6318	4.4586	3.8479
H5	1.1016	2.1770	2.6131	2.0057		3.1159	3.6896	2.3566
H6	2.1812	1.0783	2.1141	2.6318	3.1159		2.4812	3.0699
H7	3.4288	2.1077	1.0768	4.4586	3.6896	2.4812		1.8411
H8	2.6477	2.0956	1.0797	3.8479	2.3566	3.0699	1.8411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.553	C1	C2	H6	116.843
C2	C1	O4	124.107	C2	C1	H5	114.879
C2	C3	H7	122.102	C2	C3	H8	120.660
C3	C2	H6	122.603	O4	C1	H5	121.014
H7	C3	H8	117.239

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-191.731468
Energy at 298.15K
HF Energy	-190.844177
Nuclear repulsion energy	105.201608

Atom	x (Å)	y (Å)
C1	-0.885	-0.294
C2	0.000	0.894
C3	1.322	0.773
O4	-0.490	-1.430
H5	-1.964	-0.083
H6	-0.477	1.861
H7	1.968	1.634
H8	1.775	-0.206

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4815	2.4516	1.2024	1.0991	2.1937	3.4438	2.6614
C2	1.4815		1.3275	2.3746	2.1933	1.0789	2.1026	2.0876
C3	2.4516	1.3275		2.8522	3.3954	2.1030	1.0768	1.0782
O4	1.2024	2.3746	2.8522		1.9967	3.2911	3.9282	2.5743
H5	1.0991	2.1933	3.3954	1.9967		2.4472	4.2904	3.7406
H6	2.1937	1.0789	2.1030	3.2911	2.4472		2.4558	3.0569
H7	3.4438	2.1026	1.0768	3.9282	4.2904	2.4558		1.8503
H8	2.6614	2.0876	1.0782	2.5743	3.7406	3.0569	1.8503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.469	C1	C2	H6	117.039
C2	C1	O4	124.115	C2	C1	H5	115.605
C2	C3	H7	121.628	C2	C3	H8	120.052
C3	C2	H6	121.491	O4	C1	H5	120.280
H7	C3	H8	118.320

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)