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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	-191.334124
Energy at 298.15K
HF Energy	-190.760243
Nuclear repulsion energy	102.732228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3101	8.11
2	A'	3227	3054	1.34
3	A'	3186	3015	4.48
4	A'	2979	2819	81.17
5	A'	1857	1758	135.41
6	A'	1730	1638	3.67
7	A'	1497	1417	8.05
8	A'	1433	1356	3.50
9	A'	1327	1256	2.53
10	A'	1208	1144	29.07
11	A'	947	896	18.23
12	A'	581	550	5.60
13	A'	325	308	10.70
14	A"	1034	979	3.98
15	A"	1022	967	21.95
16	A"	980	928	34.70
17	A"	603	571	9.86
18	A"	157	149	5.56

Atom	x (Å)	y (Å)
C1	-0.145	-0.753
C2	0.000	0.721
C3	1.210	1.293
O4	-1.217	-1.326
H5	0.808	-1.325
H6	-0.922	1.300
H7	1.340	2.372
H8	2.120	0.695

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4804	2.4538	1.2160	1.1107	2.1946	3.4599	2.6881
C2	1.4804		1.3385	2.3811	2.1987	1.0885	2.1270	2.1203
C3	2.4538	1.3385		3.5708	2.6486	2.1315	1.0868	1.0895
O4	1.2160	2.3811	3.5708		2.0245	2.6423	4.4963	3.9015
H5	1.1107	2.1987	2.6486	2.0245		3.1427	3.7349	2.4086
H6	2.1946	1.0885	2.1315	2.6423	3.1427		2.5034	3.1014
H7	3.4599	2.1270	1.0868	4.4963	3.7349	2.5034		1.8497
H8	2.6881	2.1203	1.0895	3.9015	2.4086	3.1014	1.8497

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCD/6-31G*

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	120.945	C1	C2	H6	116.531
C2	C1	O4	123.740	C2	C1	H5	115.373
C2	C3	H7	122.234	C2	C3	H8	121.350
C3	C2	H6	122.524	O4	C1	H5	120.887
H7	C3	H8	116.416

	hartrees
Energy at 0K	-191.331764
Energy at 298.15K
HF Energy	-190.757661
Nuclear repulsion energy	104.382986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3114	3.85
2	A'	3214	3042	9.14
3	A'	3196	3025	4.68
4	A'	3001	2841	118.53
5	A'	1850	1751	79.12
6	A'	1736	1644	25.59
7	A'	1478	1399	32.72
8	A'	1468	1390	0.20
9	A'	1343	1271	1.23
10	A'	1098	1039	4.68
11	A'	963	912	54.19
12	A'	695	658	13.79
13	A'	300	284	7.23
14	A"	1030	975	0.08
15	A"	1022	968	40.09
16	A"	985	932	14.15
17	A"	568	537	8.82
18	A"	152	144	7.63

Atom	x (Å)	y (Å)
C1	-0.894	-0.289
C2	0.000	0.902
C3	1.331	0.769
O4	-0.493	-1.437
H5	-1.983	-0.079
H6	-0.477	1.881
H7	1.995	1.629
H8	1.785	-0.220

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4891	2.4642	1.2168	1.1084	2.2098	3.4682	2.6799
C2	1.4891		1.3381	2.3906	2.2120	1.0895	2.1237	2.1079
C3	2.4642	1.3381		2.8626	3.4208	2.1235	1.0868	1.0874
O4	1.2168	2.3906	2.8626		2.0163	3.3187	3.9489	2.5825
H5	1.1084	2.2120	3.4208	2.0163		2.4716	4.3292	3.7700
H6	2.2098	1.0895	2.1235	3.3187	2.4716		2.4854	3.0872
H7	3.4682	2.1237	1.0868	3.9489	4.3292	2.4854		1.8608
H8	2.6799	2.1079	1.0874	2.5825	3.7700	3.0872	1.8608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.197	C1	C2	H6	117.110
C2	C1	O4	123.816	C2	C1	H5	115.998
C2	C3	H7	121.938	C2	C3	H8	120.347
C3	C2	H6	121.693	O4	C1	H5	120.186
H7	C3	H8	117.715

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)