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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-190.107689
Energy at 298.15K
HF Energy	-189.685350
Nuclear repulsion energy	101.528657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3081	9.92
2	A'	3164	3041	1.25
3	A'	3115	2994	5.68
4	A'	2891	2778	92.47
5	A'	1683	1618	31.24
6	A'	1648	1584	52.81
7	A'	1495	1437	4.68
8	A'	1434	1378	1.60
9	A'	1326	1274	1.30
10	A'	1162	1117	18.72
11	A'	918	883	32.64
12	A'	558	536	3.28
13	A'	322	310	7.66
14	A"	1026	986	9.18
15	A"	1017	978	15.49
16	A"	986	948	39.97
17	A"	605	581	12.94
18	A"	168	162	3.59

Atom	x (Å)	y (Å)
C1	-0.141	-0.754
C2	0.000	0.735
C3	1.216	1.311
O4	-1.230	-1.360
H5	0.831	-1.291
H6	-0.921	1.316
H7	1.352	2.391
H8	2.129	0.711

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4952	2.4712	1.2458	1.1108	2.2124	3.4814	2.7017
C2	1.4952		1.3459	2.4286	2.1897	1.0896	2.1380	2.1291
C3	2.4712	1.3459		3.6216	2.6307	2.1374	1.0885	1.0926
O4	1.2458	2.4286	3.6216		2.0620	2.6938	4.5532	3.9457
H5	1.1108	2.1897	2.6307	2.0620		3.1417	3.7190	2.3860
H6	2.2124	1.0896	2.1374	2.6938	3.1417		2.5141	3.1098
H7	3.4814	2.1380	1.0885	4.5532	3.7190	2.5141		1.8515
H8	2.7017	2.1291	1.0926	3.9457	2.3860	3.1098	1.8515

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD/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	120.784	C1	C2	H6	116.854
C2	C1	O4	124.510	C2	C1	H5	113.509
C2	C3	H7	122.511	C2	C3	H8	121.305
C3	C2	H6	122.361	O4	C1	H5	121.981
H7	C3	H8	116.185

	hartrees
Energy at 0K	-190.107807
Energy at 298.15K
HF Energy	-189.685427
Nuclear repulsion energy	103.402392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3092	5.70
2	A'	3160	3037	6.82
3	A'	3129	3007	4.43
4	A'	2944	2830	124.81
5	A'	1694	1628	5.91
6	A'	1619	1556	46.47
7	A'	1489	1431	23.29
8	A'	1446	1390	9.55
9	A'	1348	1296	1.94
10	A'	1107	1064	7.96
11	A'	900	865	56.25
12	A'	696	669	3.84
13	A'	294	283	8.94
14	A"	1033	992	2.01
15	A"	1019	980	44.45
16	A"	997	958	10.73
17	A"	580	558	13.89
18	A"	216	208	6.72

Atom	x (Å)	y (Å)
C1	-0.904	-0.276
C2	0.000	0.923
C3	1.336	0.758
O4	-0.490	-1.454
H5	-1.985	-0.044
H6	-0.471	1.905
H7	2.034	1.593
H8	1.756	-0.248

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5018	2.4675	1.2485	1.1057	2.2244	3.4828	2.6610
C2	1.5018		1.3457	2.4268	2.2079	1.0899	2.1418	2.1108
C3	2.4675	1.3457		2.8687	3.4165	2.1402	1.0883	1.0908
O4	1.2485	2.4268	2.8687		2.0554	3.3596	3.9569	2.5500
H5	1.1057	2.2079	3.4165	2.0554		2.4680	4.3399	3.7473
H6	2.2244	1.0899	2.1402	3.3596	2.4680		2.5249	3.0983
H7	3.4828	2.1418	1.0883	3.9569	4.3399	2.5249		1.8617
H8	2.6610	2.1108	1.0908	2.5500	3.7473	3.0983	1.8617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.021	C1	C2	H6	117.357
C2	C1	O4	123.599	C2	C1	H5	114.877
C2	C3	H7	122.929	C2	C3	H8	119.694
C3	C2	H6	122.622	O4	C1	H5	121.524
H7	C3	H8	117.377

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)