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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	-191.507399
Energy at 298.15K
HF Energy	-190.781999
Nuclear repulsion energy	103.315258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3107	3.73
2	A'	3251	3061	0.64
3	A'	3205	3018	2.69
4	A'	2974	2800	73.71
5	A'	1844	1736	173.54
6	A'	1710	1611	2.12
7	A'	1487	1400	8.74
8	A'	1427	1344	5.17
9	A'	1316	1239	2.32
10	A'	1195	1125	31.46
11	A'	936	882	17.52
12	A'	576	542	4.97
13	A'	320	301	9.96
14	A"	1058	996	1.41
15	A"	1046	985	16.60
16	A"	1006	948	29.94
17	A"	621	585	7.81
18	A"	167	157	4.71

Atom	x (Å)	y (Å)
C1	-0.153	-0.745
C2	0.000	0.722
C3	1.211	1.279
O4	-1.212	-1.319
H5	0.803	-1.303
H6	-0.912	1.305
H7	1.355	2.350
H8	2.105	0.667

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4753	2.4403	1.2047	1.1067	2.1861	3.4426	2.6633
C2	1.4753		1.3325	2.3740	2.1786	1.0823	2.1175	2.1059
C3	2.4403	1.3325		3.5522	2.6136	2.1229	1.0809	1.0835
O4	1.2047	2.3740	3.5522		2.0151	2.6411	4.4775	3.8664
H5	1.1067	2.1786	2.6136	2.0151		3.1213	3.6943	2.3615
H6	2.1861	1.0823	2.1229	2.6411	3.1213		2.4957	3.0839
H7	3.4426	2.1175	1.0809	4.4775	3.6943	2.4957		1.8427
H8	2.6633	2.1059	1.0835	3.8664	2.3615	3.0839	1.8427

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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	120.629	C1	C2	H6	116.631
C2	C1	O4	124.398	C2	C1	H5	114.322
C2	C3	H7	122.323	C2	C3	H8	120.955
C3	C2	H6	122.740	O4	C1	H5	121.280
H7	C3	H8	116.722

	hartrees
Energy at 0K	-191.505053
Energy at 298.15K
HF Energy	-190.778850
Nuclear repulsion energy	104.945510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3118	1.28
2	A'	3242	3053	7.27
3	A'	3213	3026	2.50
4	A'	2997	2822	110.89
5	A'	1835	1728	91.24
6	A'	1710	1610	34.77
7	A'	1468	1382	26.33
8	A'	1458	1372	12.43
9	A'	1336	1258	1.71
10	A'	1087	1023	4.67
11	A'	955	899	52.82
12	A'	689	649	12.97
13	A'	290	273	6.85
14	A"	1062	1000	5.84
15	A"	1044	983	23.55
16	A"	1017	957	13.35
17	A"	579	545	7.54
18	A"	167	158	6.38

Atom	x (Å)	y (Å)
C1	-0.887	-0.291
C2	0.000	0.899
C3	1.326	0.766
O4	-0.493	-1.431
H5	-1.970	-0.072
H6	-0.477	1.871
H7	1.988	1.621
H8	1.770	-0.220

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4843	2.4527	1.2059	1.1043	2.2006	3.4527	2.6585
C2	1.4843		1.3322	2.3809	2.1958	1.0829	2.1149	2.0941
C3	2.4527	1.3322		2.8519	3.4003	2.1140	1.0809	1.0820
O4	1.2059	2.3809	2.8519		2.0068	3.3015	3.9323	2.5664
H5	1.1043	2.1958	3.4003	2.0068		2.4501	4.3042	3.7428
H6	2.2006	1.0829	2.1140	3.3015	2.4501		2.4774	3.0695
H7	3.4527	2.1149	1.0809	3.9323	4.3042	2.4774		1.8536
H8	2.6585	2.0941	1.0820	2.5664	3.7428	3.0695	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.014	C1	C2	H6	117.156
C2	C1	O4	124.184	C2	C1	H5	115.266
C2	C3	H7	122.080	C2	C3	H8	119.961
C3	C2	H6	121.830	O4	C1	H5	120.550
H7	C3	H8	117.959

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)