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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	-191.472179
Energy at 298.15K
HF Energy	-190.781937
Nuclear repulsion energy	103.187752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3121	3.58
2	A'	3247	3076	0.56
3	A'	3201	3032	2.06
4	A'	2981	2824	70.61
5	A'	1864	1766	156.65
6	A'	1718	1627	2.17
7	A'	1486	1408	8.39
8	A'	1425	1350	4.93
9	A'	1315	1245	2.24
10	A'	1191	1128	30.60
11	A'	933	884	17.25
12	A'	575	545	4.79
13	A'	318	301	10.24
14	A"	1057	1001	3.23
15	A"	1048	993	13.19
16	A"	1008	955	32.35
17	A"	619	586	7.69
18	A"	164	155	4.91

Atom	x (Å)	y (Å)
C1	-0.152	-0.750
C2	0.000	0.723
C3	1.210	1.283
O4	-1.212	-1.320
H5	0.803	-1.311
H6	-0.915	1.304
H7	1.352	2.356
H8	2.107	0.672

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4806	2.4465	1.2042	1.1077	2.1911	3.4502	2.6693
C2	1.4806		1.3334	2.3758	2.1872	1.0838	2.1194	2.1080
C3	2.4465	1.3334		3.5557	2.6257	2.1253	1.0824	1.0850
O4	1.2042	2.3758	3.5557		2.0153	2.6411	4.4817	3.8716
H5	1.1077	2.1872	2.6257	2.0153		3.1292	3.7078	2.3740
H6	2.1911	1.0838	2.1253	2.6411	3.1292		2.4985	3.0876
H7	3.4502	2.1194	1.0824	4.4817	3.7078	2.4985		1.8454
H8	2.6693	2.1080	1.0850	3.8716	2.3740	3.0876	1.8454

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCD/6-31G(2df,p)

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	120.691	C1	C2	H6	116.536
C2	C1	O4	124.154	C2	C1	H5	114.583
C2	C3	H7	122.309	C2	C3	H8	120.958
C3	C2	H6	122.773	O4	C1	H5	121.263
H7	C3	H8	116.733

	hartrees
Energy at 0K	-191.469738
Energy at 298.15K
HF Energy	-190.778780
Nuclear repulsion energy	104.822019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3133	1.27
2	A'	3238	3067	6.97
3	A'	3209	3039	1.79
4	A'	3004	2845	105.94
5	A'	1857	1759	88.64
6	A'	1720	1630	26.34
7	A'	1468	1390	23.80
8	A'	1456	1380	12.84
9	A'	1335	1264	1.29
10	A'	1085	1027	4.93
11	A'	950	900	52.38
12	A'	688	652	13.46
13	A'	292	276	6.77
14	A"	1059	1003	7.07
15	A"	1045	990	20.52
16	A"	1018	964	16.26
17	A"	580	549	7.40
18	A"	158	150	6.29

Atom	x (Å)	y (Å)
C1	-0.890	-0.294
C2	0.000	0.900
C3	1.327	0.769
O4	-0.491	-1.431
H5	-1.974	-0.080
H6	-0.478	1.874
H7	1.988	1.626
H8	1.773	-0.218

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4898	2.4587	1.2052	1.1053	2.2068	3.4597	2.6647
C2	1.4898		1.3332	2.3829	2.2044	1.0844	2.1160	2.0967
C3	2.4587	1.3332		2.8541	3.4086	2.1160	1.0824	1.0835
O4	1.2052	2.3829	2.8541		2.0069	3.3052	3.9360	2.5689
H5	1.1053	2.2044	3.4086	2.0069		2.4609	4.3138	3.7505
H6	2.2068	1.0844	2.1160	3.3052	2.4609		2.4781	3.0732
H7	3.4597	2.1160	1.0824	3.9360	4.3138	2.4781		1.8566
H8	2.6647	2.0967	1.0835	2.5689	3.7505	3.0732	1.8566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.036	C1	C2	H6	117.153
C2	C1	O4	123.963	C2	C1	H5	115.506
C2	C3	H7	121.986	C2	C3	H8	120.005
C3	C2	H6	121.812	O4	C1	H5	120.531
H7	C3	H8	118.009

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCD/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)