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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	-191.489981
Energy at 298.15K
HF Energy	-190.826456
Nuclear repulsion energy	102.720198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3254	3132
2	A'	3202	3082
3	A'	3157	3039
4	A'	2934	2824
5	A'	1752	1686
6	A'	1664	1601
7	A'	1471	1416
8	A'	1411	1358
9	A'	1303	1254
10	A'	1177	1133
11	A'	922	887
12	A'	571	550
13	A'	320	308
14	A"	995	957
15	A"	964	928
16	A"	863	830
17	A"	552	531
18	A"	135	130

Atom	x (Å)	y (Å)
C1	-0.150	-0.748
C2	0.000	0.724
C3	1.220	1.284
O4	-1.222	-1.324
H5	0.802	-1.315
H6	-0.913	1.311
H7	1.359	2.359
H8	2.116	0.670

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4797	2.4504	1.2172	1.1090	2.1959	3.4536	2.6725
C2	1.4797		1.3419	2.3852	2.1920	1.0856	2.1256	2.1163
C3	2.4504	1.3419		3.5728	2.6329	2.1330	1.0834	1.0865
O4	1.2172	2.3852	3.5728		2.0248	2.6533	4.4972	3.8879
H5	1.1090	2.1920	2.6329	2.0248		3.1375	3.7160	2.3800
H6	2.1959	1.0856	2.1330	2.6533	3.1375		2.5022	3.0961
H7	3.4536	2.1256	1.0834	4.4972	3.7160	2.5022		1.8506
H8	2.6725	2.1163	1.0865	3.8879	2.3800	3.0961	1.8506

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD(T)/TZVP

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	120.481	C1	C2	H6	116.905
C2	C1	O4	124.076	C2	C1	H5	114.970
C2	C3	H7	122.065	C2	C3	H8	120.897
C3	C2	H6	122.614	O4	C1	H5	120.954
H7	C3	H8	117.038

	hartrees
Energy at 0K	-191.487163
Energy at 298.15K
HF Energy	-190.823320
Nuclear repulsion energy	104.246480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3266	3143
2	A'	3190	3071
3	A'	3168	3049
4	A'	2961	2850
5	A'	1750	1684
6	A'	1657	1595
7	A'	1450	1396
8	A'	1448	1394
9	A'	1313	1264
10	A'	1072	1031
11	A'	928	893
12	A'	681	655
13	A'	289	278
14	A"	983	946
15	A"	959	923
16	A"	842	811
17	A"	492	473
18	A"	93	89

Atom	x (Å)	y (Å)
C1	-0.894	-0.291
C2	0.000	0.901
C3	1.336	0.774
O4	-0.497	-1.442
H5	-1.979	-0.075
H6	-0.478	1.876
H7	1.988	1.639
H8	1.794	-0.209

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4898	2.4712	1.2182	1.1060	2.2068	3.4686	2.6889
C2	1.4898		1.3420	2.3956	2.2062	1.0862	2.1206	2.1095
C3	2.4712	1.3420		2.8764	3.4216	2.1226	1.0833	1.0847
O4	1.2182	2.3956	2.8764		2.0164	3.3190	3.9590	2.6017
H5	1.1060	2.2062	3.4216	2.0164		2.4615	4.3211	3.7748
H6	2.2068	1.0862	2.1226	3.3190	2.4615		2.4773	3.0839
H7	3.4686	2.1206	1.0833	3.9590	4.3211	2.4773		1.8588
H8	2.6889	2.1095	1.0847	2.6017	3.7748	3.0839	1.8588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.451	C1	C2	H6	117.020
C2	C1	O4	124.113	C2	C1	H5	115.607
C2	C3	H7	121.577	C2	C3	H8	120.383
C3	C2	H6	121.529	O4	C1	H5	120.280
H7	C3	H8	118.040

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD(T)/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)