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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	-191.507280
Energy at 298.15K
HF Energy	-190.780509
Nuclear repulsion energy	102.777343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3270	3270
2	A'	3221	3221
3	A'	3173	3173
4	A'	2936	2936
5	A'	1782	1782
6	A'	1665	1665
7	A'	1464	1464
8	A'	1402	1402
9	A'	1296	1296
10	A'	1173	1173
11	A'	920	920
12	A'	565	565
13	A'	310	310
14	A"	1035	1035
15	A"	1022	1022
16	A"	979	979
17	A"	610	610
18	A"	158	158

Atom	x (Å)	y (Å)
C1	-0.154	-0.747
C2	0.000	0.725
C3	1.222	1.281
O4	-1.223	-1.322
H5	0.804	-1.309
H6	-0.913	1.313
H7	1.371	2.354
H8	2.114	0.660

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4802	2.4501	1.2138	1.1107	2.1953	3.4559	2.6689
C2	1.4802		1.3421	2.3847	2.1874	1.0857	2.1293	2.1152
C3	2.4501	1.3421		3.5707	2.6230	2.1349	1.0841	1.0870
O4	1.2138	2.3847	3.5707		2.0269	2.6532	4.4994	3.8812
H5	1.1107	2.1874	2.6230	2.0269		3.1341	3.7069	2.3648
H6	2.1953	1.0857	2.1349	2.6532	3.1341		2.5102	3.0967
H7	3.4559	2.1293	1.0841	4.4994	3.7069	2.5102		1.8502
H8	2.6689	2.1152	1.0870	3.8812	2.3648	3.0967	1.8502

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD(T)/6-31G(2df,p)

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	120.405	C1	C2	H6	116.807
C2	C1	O4	124.251	C2	C1	H5	114.434
C2	C3	H7	122.359	C2	C3	H8	120.739
C3	C2	H6	122.788	O4	C1	H5	121.315
H7	C3	H8	116.902

	hartrees
Energy at 0K	-191.505106
Energy at 298.15K
HF Energy	-190.777340
Nuclear repulsion energy	104.444804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3284	3284
2	A'	3212	3212
3	A'	3184	3184
4	A'	2966	2966
5	A'	1776	1776
6	A'	1660	1660
7	A'	1445	1445
8	A'	1435	1435
9	A'	1314	1314
10	A'	1068	1068
11	A'	939	939
12	A'	676	676
13	A'	287	287
14	A"	1034	1034
15	A"	1022	1022
16	A"	989	989
17	A"	567	567
18	A"	175	175

Atom	x (Å)	y (Å)
C1	-0.894	-0.286
C2	0.000	0.905
C3	1.334	0.760
O4	-0.495	-1.434
H5	-1.980	-0.066
H6	-0.472	1.884
H7	2.006	1.610
H8	1.767	-0.235

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4895	2.4618	1.2152	1.1078	2.2101	3.4656	2.6620
C2	1.4895		1.3421	2.3906	2.2058	1.0862	2.1267	2.1033
C3	2.4618	1.3421		2.8562	3.4160	2.1273	1.0839	1.0854
O4	1.2152	2.3906	2.8562		2.0186	3.3171	3.9399	2.5599
H5	1.1078	2.2058	3.4160	2.0186		2.4651	4.3250	3.7512
H6	2.2101	1.0862	2.1273	3.3171	2.4651		2.4936	3.0828
H7	3.4656	2.1267	1.0839	3.9399	4.3250	2.4936		1.8611
H8	2.6620	2.1033	1.0854	2.5599	3.7512	3.0828	1.8611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.691	C1	C2	H6	117.335
C2	C1	O4	123.914	C2	C1	H5	115.482
C2	C3	H7	122.120	C2	C3	H8	119.716
C3	C2	H6	121.975	O4	C1	H5	120.603
H7	C3	H8	118.163

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD(T)/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)