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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	-191.379061
Energy at 298.15K
HF Energy	-190.777192
Nuclear repulsion energy	102.355456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3135	6.26
2	A'	3223	3083	1.38
3	A'	3176	3039	3.96
4	A'	2957	2829	91.32
5	A'	1859	1779	147.54
6	A'	1715	1641	2.90
7	A'	1466	1402	9.36
8	A'	1405	1344	4.10
9	A'	1298	1241	3.74
10	A'	1177	1126	28.66
11	A'	927	887	15.30
12	A'	573	548	5.21
13	A'	316	302	9.60
14	A"	1037	992	0.96
15	A"	1024	980	20.75
16	A"	979	937	28.65
17	A"	606	579	8.60
18	A"	163	156	4.32

Atom	x (Å)	y (Å)
C1	-0.153	-0.758
C2	0.000	0.725
C3	1.220	1.296
O4	-1.221	-1.328
H5	0.813	-1.326
H6	-0.925	1.313
H7	1.352	2.383
H8	2.130	0.682

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4907	2.4702	1.2109	1.1208	2.2108	3.4831	2.6991
C2	1.4907		1.3466	2.3888	2.2059	1.0967	2.1397	2.1304
C3	2.4702	1.3466		3.5837	2.6528	2.1449	1.0952	1.0980
O4	1.2109	2.3888	3.5837		2.0346	2.6583	4.5162	3.9078
H5	1.1208	2.2059	2.6528	2.0346		3.1604	3.7476	2.4008
H6	2.2108	1.0967	2.1449	2.6583	3.1604		2.5161	3.1198
H7	3.4831	2.1397	1.0952	4.5162	3.7476	2.5161		1.8704
H8	2.6991	2.1304	1.0980	3.9078	2.4008	3.1198	1.8704

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCD/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	120.981	C1	C2	H6	116.577
C2	C1	O4	123.984	C2	C1	H5	114.541
C2	C3	H7	122.048	C2	C3	H8	120.919
C3	C2	H6	122.442	O4	C1	H5	121.475
H7	C3	H8	117.033

	hartrees
Energy at 0K	-191.376959
Energy at 298.15K
HF Energy	-190.774674
Nuclear repulsion energy	103.988405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3148	2.68
2	A'	3214	3075	9.39
3	A'	3186	3048	3.78
4	A'	2981	2852	133.31
5	A'	1853	1773	92.12
6	A'	1720	1646	21.79
7	A'	1452	1389	28.85
8	A'	1439	1376	5.77
9	A'	1315	1258	1.36
10	A'	1073	1027	4.41
11	A'	948	907	51.44
12	A'	685	655	13.08
13	A'	294	281	6.65
14	A"	1039	994	6.57
15	A"	1022	978	24.04
16	A"	991	948	14.17
17	A"	568	544	8.39
18	A"	168	160	6.06

Atom	x (Å)	y (Å)
C1	-0.898	-0.296
C2	0.000	0.905
C3	1.340	0.772
O4	-0.497	-1.440
H5	-1.994	-0.075
H6	-0.479	1.893
H7	2.006	1.641
H8	1.791	-0.227

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5003	2.4798	1.2116	1.1183	2.2288	3.4913	2.6899
C2	1.5003		1.3465	2.3972	2.2219	1.0971	2.1369	2.1190
C3	2.4798	1.3465		2.8749	3.4397	2.1362	1.0953	1.0960
O4	1.2116	2.3972	2.8749		2.0261	3.3323	3.9697	2.5895
H5	1.1183	2.2219	3.4397	2.0261		2.4831	4.3528	3.7882
H6	2.2288	1.0971	2.1362	3.3323	2.4831		2.4977	3.1056
H7	3.4913	2.1369	1.0953	3.9697	4.3528	2.4977		1.8805
H8	2.6899	2.1190	1.0960	2.5895	3.7882	3.1056	1.8805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.077	C1	C2	H6	117.358
C2	C1	O4	123.903	C2	C1	H5	115.324
C2	C3	H7	121.783	C2	C3	H8	119.997
C3	C2	H6	121.564	O4	C1	H5	120.773
H7	C3	H8	118.220

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)