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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	-191.416460
Energy at 298.15K
HF Energy	-190.775631
Nuclear repulsion energy	102.010587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3259	3139
2	A'	3203	3085
3	A'	3155	3039
4	A'	2916	2808
5	A'	1778	1712
6	A'	1666	1605
7	A'	1446	1393
8	A'	1384	1333
9	A'	1280	1233
10	A'	1161	1118
11	A'	915	882
12	A'	564	543
13	A'	310	299
14	A"	1017	979
15	A"	1000	964
16	A"	951	916
17	A"	597	575
18	A"	165	158

Atom	x (Å)	y (Å)
C1	-0.156	-0.754
C2	0.000	0.727
C3	1.231	1.292
O4	-1.232	-1.329
H5	0.814	-1.321
H6	-0.922	1.323
H7	1.374	2.378
H8	2.135	0.666

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4888	2.4715	1.2203	1.1232	2.2136	3.4857	2.6955
C2	1.4888		1.3547	2.3969	2.2032	1.0976	2.1481	2.1361
C3	2.4715	1.3547		3.5968	2.6453	2.1531	1.0960	1.0990
O4	1.2203	2.3969	3.5968		2.0458	2.6705	4.5316	3.9141
H5	1.1232	2.2032	2.6453	2.0458		3.1623	3.7410	2.3861
H6	2.2136	1.0976	2.1531	2.6705	3.1623		2.5262	3.1265
H7	3.4857	2.1481	1.0960	4.5316	3.7410	2.5262		1.8737
H8	2.6955	2.1361	1.0990	3.9141	2.3861	3.1265	1.8737

All results from a given calculation for CH₂CHCHO (Acrolein)

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

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.647	C1	C2	H6	116.897
C2	C1	O4	124.146	C2	C1	H5	114.293
C2	C3	H7	122.100	C2	C3	H8	120.687
C3	C2	H6	122.456	O4	C1	H5	121.560
H7	C3	H8	117.213

	hartrees
Energy at 0K	-191.414622
Energy at 298.15K
HF Energy	-190.773109
Nuclear repulsion energy	103.666777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3273	3152
2	A'	3191	3073
3	A'	3166	3049
4	A'	2947	2839
5	A'	1770	1705
6	A'	1664	1603
7	A'	1431	1378
8	A'	1418	1366
9	A'	1295	1247
10	A'	1057	1018
11	A'	938	903
12	A'	673	648
13	A'	289	278
14	A"	1016	979
15	A"	1001	964
16	A"	963	927
17	A"	556	535
18	A"	182	176

Atom	x (Å)	y (Å)
C1	-0.901	-0.287
C2	0.000	0.909
C3	1.347	0.763
O4	-0.501	-1.442
H5	-1.998	-0.061
H6	-0.472	1.901
H7	2.022	1.626
H8	1.784	-0.243

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4984	2.4815	1.2216	1.1200	2.2302	3.4943	2.6859
C2	1.4984		1.3547	2.4039	2.2212	1.0983	2.1456	2.1241
C3	2.4815	1.3547		2.8766	3.4449	2.1457	1.0960	1.0971
O4	1.2216	2.4039	2.8766		2.0369	3.3428	3.9722	2.5804
H5	1.1200	2.2212	3.4449	2.0369		2.4852	4.3601	3.7868
H6	2.2302	1.0983	2.1457	3.3428	2.4852		2.5099	3.1127
H7	3.4943	2.1456	1.0960	3.9722	4.3601	2.5099		1.8843
H8	2.6859	2.1241	1.0971	2.5804	3.7868	3.1127	1.8843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.778	C1	C2	H6	117.547
C2	C1	O4	123.886	C2	C1	H5	115.294
C2	C3	H7	121.853	C2	C3	H8	119.700
C3	C2	H6	121.675	O4	C1	H5	120.820
H7	C3	H8	118.447

All results from a given calculation for CH2CHCHO (Acrolein)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)