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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	-191.687242
Energy at 298.15K
HF Energy	-190.831086
Nuclear repulsion energy	103.060416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3247	3247
2	A'	3195	3195
3	A'	3147	3147
4	A'	2925	2925
5	A'	1767	1767
6	A'	1662	1662
7	A'	1457	1457
8	A'	1391	1391
9	A'	1294	1294
10	A'	1176	1176
11	A'	921	921
12	A'	569	569
13	A'	318	318
14	A"	1025	1025
15	A"	1015	1015
16	A"	977	977
17	A"	609	609
18	A"	159	159

Atom	x (Å)	y (Å)
C1	-0.154	-0.743
C2	0.000	0.723
C3	1.221	1.273
O4	-1.222	-1.315
H5	0.798	-1.310
H6	-0.908	1.316
H7	1.371	2.345
H8	2.108	0.648

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4740	2.4403	1.2117	1.1079	2.1920	3.4432	2.6550
C2	1.4740		1.3394	2.3768	2.1844	1.0838	2.1230	2.1091
C3	2.4403	1.3394		3.5594	2.6179	2.1294	1.0818	1.0848
O4	1.2117	2.3768	3.5594		2.0192	2.6498	4.4851	3.8652
H5	1.1079	2.1844	2.6179	2.0192		3.1310	3.6995	2.3560
H6	2.1920	1.0838	2.1294	2.6498	3.1310		2.4999	3.0885
H7	3.4432	2.1230	1.0818	4.4851	3.6995	2.4999		1.8499
H8	2.6550	2.1091	1.0848	3.8652	2.3560	3.0885	1.8499

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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	120.233	C1	C2	H6	117.132
C2	C1	O4	124.209	C2	C1	H5	114.820
C2	C3	H7	122.174	C2	C3	H8	120.563
C3	C2	H6	122.635	O4	C1	H5	120.971
H7	C3	H8	117.263

	hartrees
Energy at 0K	-191.683953
Energy at 298.15K
HF Energy	-190.827067
Nuclear repulsion energy	104.596698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3256	3256
2	A'	3184	3184
3	A'	3156	3156
4	A'	2953	2953
5	A'	1763	1763
6	A'	1659	1659
7	A'	1438	1438
8	A'	1428	1428
9	A'	1306	1306
10	A'	1066	1066
11	A'	936	936
12	A'	676	676
13	A'	284	284
14	A"	1022	1022
15	A"	1011	1011
16	A"	988	988
17	A"	556	556
18	A"	138	138

Atom	x (Å)	y (Å)
C1	-0.891	-0.289
C2	0.000	0.898
C3	1.333	0.769
O4	-0.496	-1.435
H5	-1.976	-0.076
H6	-0.474	1.874
H7	1.987	1.631
H8	1.781	-0.217

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4848	2.4631	1.2124	1.1049	2.2028	3.4601	2.6739
C2	1.4848		1.3391	2.3857	2.2025	1.0844	2.1180	2.1018
C3	2.4631	1.3391		2.8641	3.4145	2.1177	1.0820	1.0833
O4	1.2124	2.3857	2.8641		2.0094	3.3091	3.9453	2.5827
H5	1.1049	2.2025	3.4145	2.0094		2.4607	4.3145	3.7596
H6	2.2028	1.0844	2.1177	3.3091	2.4607		2.4731	3.0754
H7	3.4601	2.1180	1.0820	3.9453	4.3145	2.4731		1.8590
H8	2.6739	2.1018	1.0833	2.5827	3.7596	3.0754	1.8590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.355	C1	C2	H6	117.196
C2	C1	O4	124.064	C2	C1	H5	115.755
C2	C3	H7	121.682	C2	C3	H8	120.006
C3	C2	H6	121.448	O4	C1	H5	120.180
H7	C3	H8	118.313

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)