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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	-191.416594
Energy at 298.15K
HF Energy	-190.802961
Nuclear repulsion energy	102.712726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3092	9.15
2	A'	3193	3045	2.09
3	A'	3149	3003	6.30
4	A'	2941	2805	90.65
5	A'	1821	1737	172.86
6	A'	1698	1619	3.55
7	A'	1477	1408	9.99
8	A'	1411	1345	5.26
9	A'	1310	1249	2.79
10	A'	1187	1132	30.25
11	A'	932	889	21.42
12	A'	575	548	5.59
13	A'	322	307	10.02
14	A"	1028	980	1.12
15	A"	1009	963	31.22
16	A"	963	919	36.46
17	A"	597	569	12.26
18	A"	159	151	4.71

Atom	x (Å)	y (Å)
C1	-0.149	-0.756
C2	0.000	0.722
C3	1.212	1.296
O4	-1.215	-1.327
H5	0.805	-1.328
H6	-0.922	1.302
H7	1.340	2.375
H8	2.122	0.697

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4857	2.4626	1.2094	1.1119	2.1982	3.4674	2.6959
C2	1.4857		1.3412	2.3820	2.2025	1.0889	2.1280	2.1220
C3	2.4626	1.3412		3.5737	2.6559	2.1339	1.0867	1.0894
O4	1.2094	2.3820	3.5737		2.0200	2.6447	4.4982	3.9028
H5	1.1119	2.2025	2.6559	2.0200		3.1460	3.7420	2.4159
H6	2.1982	1.0889	2.1339	2.6447	3.1460		2.5036	3.1032
H7	3.4674	2.1280	1.0867	4.4982	3.7420	2.5036		1.8517
H8	2.6959	2.1220	1.0894	3.9028	2.4159	3.1032	1.8517

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	121.099	C1	C2	H6	116.408
C2	C1	O4	123.896	C2	C1	H5	115.209
C2	C3	H7	122.098	C2	C3	H8	121.283
C3	C2	H6	122.493	O4	C1	H5	120.895
H7	C3	H8	116.619

	hartrees
Energy at 0K	-191.414414
Energy at 298.15K
HF Energy	-190.800309
Nuclear repulsion energy	104.307287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3105	4.42
2	A'	3183	3035	11.40
3	A'	3160	3013	6.22
4	A'	2963	2826	131.79
5	A'	1816	1732	96.06
6	A'	1698	1619	35.14
7	A'	1456	1388	40.69
8	A'	1447	1380	0.33
9	A'	1325	1263	1.97
10	A'	1085	1035	5.33
11	A'	941	897	55.25
12	A'	691	659	11.83
13	A'	294	280	6.86
14	A"	1026	979	1.48
15	A"	1011	964	43.41
16	A"	972	927	16.23
17	A"	560	534	12.54
18	A"	161	154	7.55

Atom	x (Å)	y (Å)
C1	-0.894	-0.296
C2	0.000	0.903
C3	1.335	0.775
O4	-0.496	-1.439
H5	-1.983	-0.084
H6	-0.479	1.881
H7	1.994	1.639
H8	1.793	-0.211

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4955	2.4730	1.2102	1.1096	2.2169	3.4766	2.6882
C2	1.4955		1.3409	2.3937	2.2154	1.0897	2.1256	2.1106
C3	2.4730	1.3409		2.8731	3.4277	2.1246	1.0868	1.0874
O4	1.2102	2.3937	2.8731		2.0117	3.3206	3.9593	2.5974
H5	1.1096	2.2154	3.4277	2.0117		2.4754	4.3347	3.7782
H6	2.2169	1.0897	2.1246	3.3206	2.4754		2.4847	3.0887
H7	3.4766	2.1256	1.0868	3.9593	4.3347	2.4847		1.8613
H8	2.6882	2.1106	1.0874	2.5974	3.7782	3.0887	1.8613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.256	C1	C2	H6	117.212
C2	C1	O4	124.084	C2	C1	H5	115.711
C2	C3	H7	121.876	C2	C3	H8	120.364
C3	C2	H6	121.533	O4	C1	H5	120.205
H7	C3	H8	117.760

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)