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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	-191.679727
Energy at 298.15K
HF Energy	-190.840440
Nuclear repulsion energy	103.040493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3243	3243
2	A'	3196	3196
3	A'	3146	3146
4	A'	2923	2923
5	A'	1762	1762
6	A'	1665	1665
7	A'	1463	1463
8	A'	1394	1394
9	A'	1300	1300
10	A'	1176	1176
11	A'	922	922
12	A'	568	568
13	A'	317	317
14	A"	1026	1026
15	A"	1013	1013
16	A"	977	977
17	A"	612	612
18	A"	165	165

Atom	x (Å)	y (Å)
C1	-0.154	-0.743
C2	0.000	0.725
C3	1.222	1.274
O4	-1.222	-1.317
H5	0.797	-1.306
H6	-0.905	1.316
H7	1.372	2.343
H8	2.105	0.648

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4761	2.4417	1.2125	1.1053	2.1920	3.4431	2.6530
C2	1.4761		1.3396	2.3794	2.1818	1.0812	2.1218	2.1065
C3	2.4417	1.3396		3.5616	2.6149	2.1274	1.0797	1.0828
O4	1.2125	2.3794	3.5616		2.0195	2.6516	4.4861	3.8641
H5	1.1053	2.1818	2.6149	2.0195		3.1263	3.6944	2.3514
H6	2.1920	1.0812	2.1274	2.6516	3.1263		2.4983	3.0836
H7	3.4431	2.1218	1.0797	4.4861	3.6944	2.4983		1.8470
H8	2.6530	2.1065	1.0828	3.8641	2.3514	3.0836	1.8470

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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	120.192	C1	C2	H6	117.160
C2	C1	O4	124.209	C2	C1	H5	114.633
C2	C3	H7	122.207	C2	C3	H8	120.463
C3	C2	H6	122.649	O4	C1	H5	121.158
H7	C3	H8	117.329

	hartrees
Energy at 0K	-191.676619
Energy at 298.15K
HF Energy	-190.836622
Nuclear repulsion energy	104.598719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3253	3253
2	A'	3184	3184
3	A'	3156	3156
4	A'	2952	2952
5	A'	1759	1759
6	A'	1660	1660
7	A'	1445	1445
8	A'	1433	1433
9	A'	1313	1313
10	A'	1070	1070
11	A'	934	934
12	A'	679	679
13	A'	285	285
14	A"	1024	1024
15	A"	1015	1015
16	A"	984	984
17	A"	563	563
18	A"	151	151

Atom	x (Å)	y (Å)
C1	-0.892	-0.289
C2	0.000	0.901
C3	1.333	0.768
O4	-0.495	-1.435
H5	-1.973	-0.074
H6	-0.472	1.874
H7	1.989	1.625
H8	1.775	-0.219

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4871	2.4631	1.2132	1.1023	2.2035	3.4590	2.6676
C2	1.4871		1.3392	2.3880	2.2008	1.0819	2.1167	2.0982
C3	2.4631	1.3392		2.8626	3.4114	2.1169	1.0797	1.0812
O4	1.2132	2.3880	2.8626		2.0098	3.3096	3.9417	2.5750
H5	1.1023	2.2008	3.4114	2.0098		2.4591	4.3110	3.7507
H6	2.2035	1.0819	2.1169	3.3096	2.4591		2.4735	3.0707
H7	3.4590	2.1167	1.0797	3.9417	4.3110	2.4735		1.8567
H8	2.6676	2.0982	1.0812	2.5750	3.7507	3.0707	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.174	C1	C2	H6	117.252
C2	C1	O4	124.026	C2	C1	H5	115.606
C2	C3	H7	121.729	C2	C3	H8	119.817
C3	C2	H6	121.574	O4	C1	H5	120.368
H7	C3	H8	118.454

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD(T)=FULL/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)