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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	-189.688450
Nuclear repulsion energy	102.475950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3069	8.13
2	A'	3254	3028	0.89
3	A'	3206	2984	4.52
4	A'	3006	2797	83.71
5	A'	1788	1664	81.01
6	A'	1741	1620	14.82
7	A'	1544	1437	7.43
8	A'	1480	1377	2.31
9	A'	1369	1274	1.37
10	A'	1203	1119	20.32
11	A'	953	887	31.95
12	A'	581	541	4.86
13	A'	334	311	8.89
14	A"	1074	999	10.27
15	A"	1072	997	5.78
16	A"	1045	972	58.25
17	A"	632	588	14.60
18	A"	174	162	4.43

Atom	x (Å)	y (Å)
C1	-0.141	-0.750
C2	0.000	0.729
C3	1.203	1.301
O4	-1.216	-1.347
H5	0.821	-1.287
H6	-0.916	1.307
H7	1.334	2.374
H8	2.112	0.707

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4858	2.4522	1.2294	1.1019	2.1982	3.4554	2.6827
C2	1.4858		1.3322	2.4057	2.1768	1.0829	2.1186	2.1119
C3	2.4522	1.3322		3.5864	2.6159	2.1189	1.0815	1.0857
O4	1.2294	2.4057	3.5864		2.0380	2.6708	4.5113	3.9102
H5	1.1019	2.1768	2.6159	2.0380		3.1219	3.6972	2.3748
H6	2.1982	1.0829	2.1189	2.6708	3.1219		2.4905	3.0865
H7	3.4554	2.1186	1.0815	4.5113	3.6972	2.4905		1.8400
H8	2.6827	2.1119	1.0857	3.9102	2.3748	3.0865	1.8400

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	120.867	C1	C2	H6	116.822
C2	C1	O4	124.482	C2	C1	H5	113.718
C2	C3	H7	122.398	C2	C3	H8	121.389
C3	C2	H6	122.311	O4	C1	H5	121.801
H7	C3	H8	116.213

	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	3078	4.41
2	A'	3252	3026	5.82
3	A'	3220	2996	3.42
4	A'	3052	2840	116.68
5	A'	1789	1665	21.58
6	A'	1727	1607	46.77
7	A'	1534	1428	20.20
8	A'	1497	1393	14.33
9	A'	1394	1297	1.50
10	A'	1143	1064	9.03
11	A'	938	873	58.32
12	A'	722	672	7.12
13	A'	304	283	9.28
14	A"	1088	1012	0.91
15	A"	1068	994	58.23
16	A"	1060	986	7.26
17	A"	607	565	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)