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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	-191.446868
Energy at 298.15K
HF Energy	-190.810053
Nuclear repulsion energy	102.766595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3257	7.95
2	A'	3208	3208	1.65
3	A'	3161	3161	5.42
4	A'	2948	2948	91.39
5	A'	1821	1821	173.23
6	A'	1695	1695	2.78
7	A'	1473	1473	9.41
8	A'	1412	1412	4.61
9	A'	1303	1303	2.75
10	A'	1181	1181	32.88
11	A'	927	927	17.77
12	A'	574	574	5.27
13	A'	320	320	10.00
14	A"	1034	1034	1.98
15	A"	1016	1016	27.76
16	A"	969	969	28.74
17	A"	601	601	10.37
18	A"	159	159	4.67

Atom	x (Å)	y (Å)
C1	-0.151	-0.755
C2	0.000	0.724
C3	1.216	1.290
O4	-1.218	-1.323
H5	0.806	-1.320
H6	-0.917	1.308
H7	1.350	2.367
H8	2.117	0.679

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4860	2.4593	1.2089	1.1113	2.2000	3.4642	2.6833
C2	1.4860		1.3411	2.3820	2.1966	1.0875	2.1272	2.1176
C3	2.4593	1.3411		3.5709	2.6418	2.1332	1.0859	1.0888
O4	1.2089	2.3820	3.5709		2.0235	2.6482	4.4964	3.8900
H5	1.1113	2.1966	2.6418	2.0235		3.1421	3.7273	2.3908
H6	2.2000	1.0875	2.1332	2.6482	3.1421		2.5030	3.0989
H7	3.4642	2.1272	1.0859	4.4964	3.7273	2.5030		1.8543
H8	2.6833	2.1176	1.0888	3.8900	2.3908	3.0989	1.8543

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD/6-311G**

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	120.809	C1	C2	H6	116.646
C2	C1	O4	123.905	C2	C1	H5	114.740
C2	C3	H7	122.089	C2	C3	H8	120.905
C3	C2	H6	122.545	O4	C1	H5	121.355
H7	C3	H8	117.006

	hartrees
Energy at 0K	-191.444623
Energy at 298.15K
HF Energy	-190.807425
Nuclear repulsion energy	104.352993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3270	3.73
2	A'	3198	3198	10.49
3	A'	3172	3172	5.14
4	A'	2971	2971	133.49
5	A'	1817	1817	97.65
6	A'	1695	1695	33.33
7	A'	1455	1455	31.38
8	A'	1448	1448	6.36
9	A'	1317	1317	1.78
10	A'	1075	1075	4.08
11	A'	939	939	55.34
12	A'	685	685	12.45
13	A'	292	292	6.70
14	A"	1033	1033	3.51
15	A"	1018	1018	35.07
16	A"	978	978	13.55
17	A"	559	559	10.29
18	A"	160	160	7.04

Atom	x (Å)	y (Å)
C1	-0.895	-0.297
C2	0.000	0.903
C3	1.335	0.773
O4	-0.495	-1.438
H5	-1.982	-0.078
H6	-0.478	1.880
H7	1.993	1.637
H8	1.786	-0.215

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4965	2.4727	1.2094	1.1088	2.2164	3.4753	2.6820
C2	1.4965		1.3409	2.3929	2.2115	1.0882	2.1241	2.1073
C3	2.4727	1.3409		2.8702	3.4240	2.1243	1.0859	1.0867
O4	1.2094	2.3929	2.8702		2.0147	3.3185	3.9555	2.5883
H5	1.1088	2.2115	3.4240	2.0147		2.4692	4.3294	3.7704
H6	2.2164	1.0882	2.1243	3.3185	2.4692		2.4838	3.0854
H7	3.4753	2.1241	1.0859	3.9555	4.3294	2.4838		1.8633
H8	2.6820	2.1073	1.0867	2.5883	3.7704	3.0854	1.8633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.163	C1	C2	H6	117.204
C2	C1	O4	123.992	C2	C1	H5	115.369
C2	C3	H7	121.801	C2	C3	H8	120.104
C3	C2	H6	121.633	O4	C1	H5	120.639
H7	C3	H8	118.095

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)