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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	-191.597973
Energy at 298.15K
HF Energy	-190.832435
Nuclear repulsion energy	102.852699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3241	3075
2	A'	3195	3031
3	A'	3144	2982
4	A'	2917	2767
5	A'	1761	1671
6	A'	1661	1575
7	A'	1456	1382
8	A'	1390	1318
9	A'	1292	1226
10	A'	1170	1110
11	A'	919	872
12	A'	567	538
13	A'	314	298
14	A"	1024	972
15	A"	1010	958
16	A"	974	924
17	A"	607	576
18	A"	164	155

Atom	x (Å)	y (Å)
C1	-0.154	-0.744
C2	0.000	0.725
C3	1.223	1.277
O4	-1.224	-1.320
H5	0.801	-1.307
H6	-0.908	1.317
H7	1.372	2.349
H8	2.109	0.651

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4778	2.4457	1.2152	1.1081	2.1948	3.4490	2.6584
C2	1.4778		1.3416	2.3837	2.1844	1.0836	2.1255	2.1104
C3	2.4457	1.3416		3.5683	2.6183	2.1312	1.0821	1.0852
O4	1.2152	2.3837	3.5683		2.0250	2.6557	4.4944	3.8722
H5	1.1081	2.1844	2.6183	2.0250		3.1311	3.7002	2.3546
H6	2.1948	1.0836	2.1312	2.6557	3.1311		2.5025	3.0897
H7	3.4490	2.1255	1.0821	4.4944	3.7002	2.5025		1.8512
H8	2.6584	2.1104	1.0852	3.8722	2.3546	3.0897	1.8512

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD(T)/cc-pVTZ

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	120.257	C1	C2	H6	117.107
C2	C1	O4	124.246	C2	C1	H5	114.537
C2	C3	H7	122.199	C2	C3	H8	120.465
C3	C2	H6	122.636	O4	C1	H5	121.217
H7	C3	H8	117.336

	hartrees
Energy at 0K	-191.595115
Energy at 298.15K
HF Energy	-190.828763
Nuclear repulsion energy	104.417872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3251	3084
2	A'	3182	3018
3	A'	3151	2989
4	A'	2944	2793
5	A'	1757	1667
6	A'	1656	1571
7	A'	1438	1364
8	A'	1428	1355
9	A'	1305	1238
10	A'	1064	1009
11	A'	932	884
12	A'	676	641
13	A'	285	270
14	A"	1022	969
15	A"	1012	960
16	A"	984	933
17	A"	557	528
18	A"	153	145

Atom	x (Å)	y (Å)
C1	-0.894	-0.288
C2	0.000	0.903
C3	1.334	0.767
O4	-0.495	-1.437
H5	-1.977	-0.071
H6	-0.472	1.879
H7	1.993	1.625
H8	1.773	-0.224

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4892	2.4653	1.2162	1.1052	2.2081	3.4637	2.6675
C2	1.4892		1.3414	2.3922	2.2043	1.0844	2.1203	2.1010
C3	2.4653	1.3414		2.8647	3.4161	2.1215	1.0823	1.0838
O4	1.2162	2.3922	2.8647		2.0157	3.3167	3.9464	2.5723
H5	1.1052	2.2043	3.4161	2.0157		2.4637	4.3180	3.7534
H6	2.2081	1.0844	2.1215	3.3167	2.4637		2.4785	3.0765
H7	3.4637	2.1203	1.0823	3.9464	4.3180	2.4785		1.8628
H8	2.6675	2.1010	1.0838	2.5723	3.7534	3.0765	1.8628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.050	C1	C2	H6	117.317
C2	C1	O4	124.001	C2	C1	H5	115.550
C2	C3	H7	121.678	C2	C3	H8	119.698
C3	C2	H6	121.633	O4	C1	H5	120.448
H7	C3	H8	118.624

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD(T)/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)