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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	-191.258995
Energy at 298.15K
HF Energy	-190.761702
Nuclear repulsion energy	103.368391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3102	6.96
2	A'	3310	3058	1.00
3	A'	3267	3018	4.60
4	A'	3067	2833	81.45
5	A'	1919	1772	212.03
6	A'	1788	1652	2.15
7	A'	1536	1419	9.96
8	A'	1470	1357	5.50
9	A'	1364	1260	2.37
10	A'	1237	1143	35.17
11	A'	970	896	20.42
12	A'	595	550	6.83
13	A'	335	309	11.60
14	A"	1080	997	2.66
15	A"	1069	988	20.53
16	A"	1044	964	41.70
17	A"	630	582	10.76
18	A"	164	152	6.17

Atom	x (Å)	y (Å)
C1	-0.145	-0.749
C2	0.000	0.719
C3	1.202	1.286
O4	-1.208	-1.319
H5	0.802	-1.316
H6	-0.915	1.295
H7	1.333	2.358
H8	2.106	0.690

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4751	2.4402	1.2065	1.1032	2.1847	3.4407	2.6718
C2	1.4751		1.3287	2.3693	2.1869	1.0817	2.1126	2.1062
C3	2.4402	1.3287		3.5488	2.6322	2.1171	1.0803	1.0828
O4	1.2065	2.3693	3.5488		2.0098	2.6307	4.4697	3.8758
H5	1.1032	2.1869	2.6322	2.0098		3.1250	3.7121	2.3928
H6	2.1847	1.0817	2.1171	2.6307	3.1250		2.4866	3.0814
H7	3.4407	2.1126	1.0803	4.4697	3.7121	2.4866		1.8385
H8	2.6718	2.1062	1.0828	3.8758	2.3928	3.0814	1.8385

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CID/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	120.898	C1	C2	H6	116.558
C2	C1	O4	123.834	C2	C1	H5	115.270
C2	C3	H7	122.220	C2	C3	H8	121.368
C3	C2	H6	122.544	O4	C1	H5	120.896
H7	C3	H8	116.413

	hartrees
Energy at 0K	-191.256557
Energy at 298.15K
HF Energy	-190.759063
Nuclear repulsion energy	105.015295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3373	3116	2.81
2	A'	3297	3045	9.06
3	A'	3277	3027	4.89
4	A'	3090	2854	122.63
5	A'	1910	1765	113.70
6	A'	1788	1651	46.78
7	A'	1515	1399	41.14
8	A'	1505	1391	0.90
9	A'	1380	1275	1.88
10	A'	1125	1039	5.36
11	A'	987	912	61.02
12	A'	713	658	16.11
13	A'	307	283	7.70
14	A"	1080	997	2.77
15	A"	1070	989	52.02
16	A"	1051	971	2.92
17	A"	590	545	9.50
18	A"	162	149	9.26

Atom	x (Å)	y (Å)
C1	-0.888	-0.290
C2	0.000	0.898
C3	1.322	0.767
O4	-0.490	-1.430
H5	-1.969	-0.082
H6	-0.475	1.871
H7	1.982	1.622
H8	1.773	-0.216

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4833	2.4497	1.2077	1.1009	2.2003	3.4483	2.6621
C2	1.4833		1.3288	2.3794	2.1993	1.0826	2.1098	2.0940
C3	2.4497	1.3288		2.8477	3.3987	2.1094	1.0802	1.0807
O4	1.2077	2.3794	2.8477		2.0014	3.3014	3.9275	2.5684
H5	1.1009	2.1993	3.3987	2.0014		2.4589	4.3024	3.7445
H6	2.2003	1.0826	2.1094	3.3014	2.4589		2.4692	3.0673
H7	3.4483	2.1098	1.0802	3.9275	4.3024	2.4692		1.8495
H8	2.6621	2.0940	1.0807	2.5684	3.7445	3.0673	1.8495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.080	C1	C2	H6	117.217
C2	C1	O4	123.990	C2	C1	H5	115.866
C2	C3	H7	121.937	C2	C3	H8	120.351
C3	C2	H6	121.703	O4	C1	H5	120.144
H7	C3	H8	117.712

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)