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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	-190.049940
Energy at 298.15K
HF Energy	-189.688448
Nuclear repulsion energy	102.465469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3072	8.34
2	A'	3256	3033	0.79
3	A'	3207	2987	4.48
4	A'	3008	2802	83.64
5	A'	1788	1666	81.24
6	A'	1741	1622	14.53
7	A'	1544	1439	7.44
8	A'	1479	1378	2.30
9	A'	1368	1275	1.37
10	A'	1202	1120	20.27
11	A'	952	887	32.12
12	A'	581	541	4.84
13	A'	334	311	8.90
14	A"	1073	1000	10.32
15	A"	1071	998	5.26
16	A"	1045	974	58.66
17	A"	631	588	14.54
18	A"	174	162	4.46

Atom	x (Å)	y (Å)
C1	-0.141	-0.751
C2	0.000	0.729
C3	1.203	1.301
O4	-1.216	-1.347
H5	0.821	-1.288
H6	-0.917	1.305
H7	1.336	2.375
H8	2.112	0.708

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4864	2.4529	1.2293	1.1016	2.1977	3.4569	2.6837
C2	1.4864		1.3323	2.4058	2.1777	1.0827	2.1198	2.1121
C3	2.4529	1.3323		3.5867	2.6175	2.1195	1.0817	1.0856
O4	1.2293	2.4058	3.5867		2.0376	2.6693	4.5126	3.9111
H5	1.1016	2.1777	2.6175	2.0376		3.1217	3.6991	2.3771
H6	2.1977	1.0827	2.1195	2.6693	3.1217		2.4933	3.0869
H7	3.4569	2.1198	1.0817	4.5126	3.6991	2.4933		1.8390
H8	2.6837	2.1121	1.0856	3.9111	2.3771	3.0869	1.8390

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CID/3-21G

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	120.878	C1	C2	H6	116.736
C2	C1	O4	124.448	C2	C1	H5	113.762
C2	C3	H7	122.494	C2	C3	H8	121.412
C3	C2	H6	122.386	O4	C1	H5	121.790
H7	C3	H8	116.094

	hartrees
Energy at 0K	-190.049738
Energy at 298.15K
HF Energy	-189.688499
Nuclear repulsion energy	104.286464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3081	4.41
2	A'	3252	3030	5.82
3	A'	3220	3000	3.42
4	A'	3052	2843	116.68
5	A'	1789	1667	21.58
6	A'	1727	1609	46.77
7	A'	1534	1429	20.20
8	A'	1497	1395	14.33
9	A'	1394	1299	1.50
10	A'	1143	1065	9.03
11	A'	938	874	58.32
12	A'	722	673	7.12
13	A'	304	283	9.28
14	A"	1088	1013	0.91
15	A"	1068	995	58.23
16	A"	1060	987	7.26
17	A"	607	566	15.13
18	A"	212	197	7.91

Atom	x (Å)	y (Å)
C1	-0.895	-0.282
C2	0.000	0.912
C3	1.324	0.763
O4	-0.487	-1.444
H5	-1.968	-0.054
H6	-0.474	1.886
H7	2.008	1.601
H8	1.756	-0.231

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4924	2.4527	1.2313	1.0975	2.2087	3.4600	2.6514
C2	1.4924		1.3325	2.4063	2.1924	1.0830	2.1226	2.0955
C3	2.4527	1.3325		2.8553	3.3921	2.1199	1.0817	1.0839
O4	1.2313	2.4063	2.8553		2.0312	3.3302	3.9371	2.5506
H5	1.0975	2.1924	3.3921	2.0312		2.4486	4.3066	3.7286
H6	2.2087	1.0830	2.1199	3.3302	2.4486		2.4978	3.0749
H7	3.4600	2.1226	1.0817	3.9371	4.3066	2.4978		1.8496
H8	2.6514	2.0955	1.0839	2.5506	3.7286	3.0749	1.8496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.407	C1	C2	H6	117.215
C2	C1	O4	123.844	C2	C1	H5	114.824
C2	C3	H7	122.761	C2	C3	H8	119.925
C3	C2	H6	122.378	O4	C1	H5	121.332
H7	C3	H8	117.314

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CID/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)