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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	-191.449715
Energy at 298.15K
HF Energy	-190.780641
Nuclear repulsion energy	103.007588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3311	3127	1.81	51.00	0.56	0.72
2	A'	3255	3075	0.32	81.99	0.29	0.45
3	A'	3208	3029	1.18	62.75	0.11	0.19
4	A'	2960	2795	81.45	79.24	0.27	0.42
5	A'	1773	1675	130.62	48.63	0.35	0.52
6	A'	1674	1581	2.91	7.34	0.18	0.31
7	A'	1469	1388	9.90	3.34	0.58	0.74
8	A'	1408	1330	4.13	18.53	0.42	0.59
9	A'	1301	1229	3.62	5.60	0.32	0.49
10	A'	1183	1117	30.65	10.04	0.65	0.79
11	A'	929	877	17.47	1.01	0.07	0.14
12	A'	570	538	4.26	4.41	0.29	0.45
13	A'	314	297	9.21	0.38	0.37	0.54
14	A"	1056	998	10.76	1.00	0.75	0.86
15	A"	1035	977	8.23	3.11	0.75	0.86
16	A"	994	939	29.24	0.20	0.75	0.86
17	A"	622	588	7.49	2.87	0.75	0.86
18	A"	168	159	3.84	1.07	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.153	-0.740
C2	0.000	0.724
C3	1.221	1.273
O4	-1.223	-1.318
H5	0.805	-1.299
H6	-0.908	1.316
H7	1.373	2.344
H8	2.106	0.647

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4726	2.4374	1.2155	1.1097	2.1905	3.4416	2.6512
C2	1.4726		1.3382	2.3805	2.1778	1.0837	2.1237	2.1076
C3	2.4374	1.3382		3.5615	2.6055	2.1289	1.0819	1.0847
O4	1.2155	2.3805	3.5615		2.0281	2.6530	4.4892	3.8655
H5	1.1097	2.1778	2.6055	2.0281		3.1264	3.6872	2.3405
H6	2.1905	1.0837	2.1289	2.6530	3.1264		2.5023	3.0875
H7	3.4416	2.1237	1.0819	4.4892	3.6872	2.5023		1.8488
H8	2.6512	2.1076	1.0847	3.8655	2.3405	3.0875	1.8488

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/6-31G(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	120.182	C1	C2	H6	117.118
C2	C1	O4	124.366	C2	C1	H5	114.262
C2	C3	H7	122.332	C2	C3	H8	120.522
C3	C2	H6	122.700	O4	C1	H5	121.372
H7	C3	H8	117.146

	hartrees
Energy at 0K	-191.447314
Energy at 298.15K
HF Energy	-190.777546
Nuclear repulsion energy	104.676618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3321	3137	0.40	43.46	0.62	0.77
2	A'	3248	3068	5.82	95.24	0.25	0.40
3	A'	3214	3036	0.99	53.80	0.13	0.22
4	A'	2993	2827	117.16	129.45	0.30	0.47
5	A'	1769	1671	61.44	11.74	0.35	0.51
6	A'	1676	1583	37.98	28.93	0.21	0.34
7	A'	1449	1369	25.00	8.55	0.69	0.82
8	A'	1440	1360	12.87	7.49	0.23	0.37
9	A'	1320	1246	1.32	11.84	0.42	0.59
10	A'	1070	1011	4.05	4.00	0.75	0.86
11	A'	952	900	53.34	3.24	0.14	0.25
12	A'	679	642	10.25	0.90	0.55	0.71
13	A'	290	274	6.87	2.18	0.44	0.61
14	A"	1049	991	22.42	1.94	0.75	0.86
15	A"	1042	985	3.57	4.27	0.75	0.86
16	A"	1004	948	16.62	0.11	0.75	0.86
17	A"	577	545	7.40	4.58	0.75	0.86
18	A"	168	159	5.67	0.66	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.891	-0.282
C2	0.000	0.904
C3	1.330	0.756
O4	-0.493	-1.431
H5	-1.975	-0.062
H6	-0.465	1.883
H7	2.003	1.603
H8	1.754	-0.241

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4831	2.4511	1.2166	1.1064	2.2061	3.4532	2.6459
C2	1.4831		1.3378	2.3867	2.1988	1.0841	2.1211	2.0949
C3	2.4511	1.3378		2.8471	3.4046	2.1195	1.0818	1.0836
O4	1.2166	2.3867	2.8471		2.0181	3.3144	3.9287	2.5433
H5	1.1064	2.1988	3.4046	2.0181		2.4621	4.3122	3.7341
H6	2.2061	1.0841	2.1195	3.3144	2.4621		2.4838	3.0723
H7	3.4532	2.1211	1.0818	3.9287	4.3122	2.4838		1.8604
H8	2.6459	2.0949	1.0836	2.5433	3.7341	3.0723	1.8604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.579	C1	C2	H6	117.647
C2	C1	O4	123.975	C2	C1	H5	115.466
C2	C3	H7	122.119	C2	C3	H8	119.437
C3	C2	H6	121.774	O4	C1	H5	120.558
H7	C3	H8	118.443

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)