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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	-191.343094
Energy at 298.15K
HF Energy	-190.759493
Nuclear repulsion energy	102.530022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3110	8.75
2	A'	3218	3064	1.56
3	A'	3176	3024	5.85
4	A'	2957	2816	88.55
5	A'	1810	1723	166.96
6	A'	1710	1629	4.46
7	A'	1489	1418	8.02
8	A'	1424	1356	3.75
9	A'	1322	1259	2.50
10	A'	1202	1144	32.37
11	A'	942	897	19.83
12	A'	576	548	5.33
13	A'	324	308	10.36
14	A"	1029	980	4.71
15	A"	1016	968	24.81
16	A"	978	932	29.44
17	A"	602	573	9.93
18	A"	157	150	5.26

Atom	x (Å)	y (Å)
C1	-0.145	-0.752
C2	0.000	0.722
C3	1.214	1.294
O4	-1.221	-1.329
H5	0.810	-1.321
H6	-0.921	1.303
H7	1.347	2.373
H8	2.123	0.692

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4808	2.4554	1.2212	1.1120	2.1964	3.4623	2.6883
C2	1.4808		1.3415	2.3871	2.1982	1.0890	2.1305	2.1229
C3	2.4554	1.3415		3.5786	2.6460	2.1347	1.0873	1.0901
O4	1.2212	2.3871	3.5786		2.0311	2.6492	4.5053	3.9072
H5	1.1120	2.1982	2.6460	2.0311		3.1440	3.7329	2.4037
H6	2.1964	1.0890	2.1347	2.6492	3.1440		2.5076	3.1045
H7	3.4623	2.1305	1.0873	4.5053	3.7329	2.5076		1.8509
H8	2.6883	2.1229	1.0901	3.9072	2.4037	3.1045	1.8509

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD/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	120.835	C1	C2	H6	116.626
C2	C1	O4	123.834	C2	C1	H5	115.206
C2	C3	H7	122.265	C2	C3	H8	121.290
C3	C2	H6	122.538	O4	C1	H5	120.959
H7	C3	H8	116.446

	hartrees
Energy at 0K	-191.341016
Energy at 298.15K
HF Energy	-190.756866
Nuclear repulsion energy	104.196460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3124	4.07
2	A'	3203	3050	9.69
3	A'	3186	3034	6.37
4	A'	2983	2841	128.76
5	A'	1800	1714	78.48
6	A'	1709	1627	44.88
7	A'	1470	1399	35.97
8	A'	1458	1388	0.39
9	A'	1336	1273	1.96
10	A'	1092	1040	4.49
11	A'	957	912	57.25
12	A'	690	657	12.02
13	A'	298	284	7.37
14	A"	1025	977	0.04
15	A"	1018	969	44.93
16	A"	982	936	7.15
17	A"	563	536	8.93
18	A"	165	157	8.03

Atom	x (Å)	y (Å)
C1	-0.896	-0.285
C2	0.000	0.905
C3	1.334	0.764
O4	-0.494	-1.439
H5	-1.985	-0.071
H6	-0.474	1.887
H7	2.004	1.621
H8	1.780	-0.228

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4892	2.4643	1.2227	1.1094	2.2120	3.4696	2.6765
C2	1.4892		1.3415	2.3960	2.2116	1.0900	2.1277	2.1101
C3	2.4643	1.3415		2.8635	3.4222	2.1279	1.0872	1.0879
O4	1.2227	2.3960	2.8635		2.0231	3.3263	3.9504	2.5769
H5	1.1094	2.2116	3.4222	2.0231		2.4731	4.3323	3.7679
H6	2.2120	1.0900	2.1279	3.3263	2.4731		2.4916	3.0906
H7	3.4696	2.1277	1.0872	3.9504	4.3323	2.4916		1.8623
H8	2.6765	2.1101	1.0879	2.5769	3.7679	3.0906	1.8623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.962	C1	C2	H6	117.264
C2	C1	O4	123.847	C2	C1	H5	115.891
C2	C3	H7	121.997	C2	C3	H8	120.220
C3	C2	H6	121.774	O4	C1	H5	120.262
H7	C3	H8	117.783

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)