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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	-191.626113
Energy at 298.15K
HF Energy	-190.831258
Nuclear repulsion energy	103.329096

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'	3293	3105	1.95	57.15	0.54	0.70
2	A'	3235	3050	0.30	91.95	0.24	0.39
3	A'	3187	3004	2.30	80.06	0.08	0.15
4	A'	2960	2791	75.40	100.82	0.26	0.41
5	A'	1758	1657	177.15	88.04	0.33	0.49
6	A'	1672	1577	4.91	16.22	0.06	0.11
7	A'	1464	1381	10.96	3.44	0.56	0.72
8	A'	1397	1317	3.74	20.18	0.28	0.43
9	A'	1302	1227	4.02	8.44	0.14	0.25
10	A'	1187	1119	34.35	11.88	0.63	0.77
11	A'	931	877	16.32	1.37	0.00	0.00
12	A'	573	540	3.74	5.44	0.17	0.28
13	A'	320	302	10.46	0.54	0.29	0.45
14	A"	1044	984	15.39	0.20	0.75	0.86
15	A"	1027	968	4.81	1.59	0.75	0.86
16	A"	991	934	35.00	2.19	0.75	0.86
17	A"	620	585	10.54	0.52	0.75	0.86
18	A"	163	154	4.58	0.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.152	-0.737
C2	0.000	0.721
C3	1.218	1.268
O4	-1.219	-1.313
H5	0.798	-1.303
H6	-0.904	1.314
H7	1.367	2.337
H8	2.099	0.641

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4659	2.4282	1.2131	1.1055	2.1844	3.4285	2.6391
C2	1.4659		1.3349	2.3712	2.1755	1.0811	2.1165	2.1005
C3	2.4282	1.3349		3.5497	2.6051	2.1223	1.0789	1.0817
O4	1.2131	2.3712	3.5497		2.0176	2.6450	4.4730	3.8509
H5	1.1055	2.1755	2.6051	2.0176		3.1215	3.6838	2.3391
H6	2.1844	1.0811	2.1223	2.6450	3.1215		2.4911	3.0776
H7	3.4285	2.1165	1.0789	4.4730	3.6838	2.4911		1.8468
H8	2.6391	2.1005	1.0817	3.8509	2.3391	3.0776	1.8468

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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	120.139	C1	C2	H6	117.304
C2	C1	O4	124.257	C2	C1	H5	114.849
C2	C3	H7	122.164	C2	C3	H8	120.367
C3	C2	H6	122.557	O4	C1	H5	120.894
H7	C3	H8	117.469

	hartrees
Energy at 0K	-191.622532
Energy at 298.15K
HF Energy	-190.827330
Nuclear repulsion energy	104.869295

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'	3302	3113	0.44	48.38	0.60	0.75
2	A'	3224	3040	7.09	115.84	0.20	0.34
3	A'	3194	3011	2.23	64.26	0.10	0.18
4	A'	2991	2820	112.56	158.20	0.28	0.44
5	A'	1758	1657	83.47	20.52	0.47	0.64
6	A'	1676	1580	45.41	53.67	0.13	0.22
7	A'	1446	1363	38.85	5.40	0.70	0.82
8	A'	1436	1354	0.42	10.48	0.12	0.21
9	A'	1315	1240	1.46	16.04	0.26	0.41
10	A'	1071	1010	2.83	3.10	0.74	0.85
11	A'	951	897	56.57	5.28	0.07	0.14
12	A'	681	642	11.87	0.84	0.65	0.79
13	A'	287	270	6.78	2.76	0.34	0.50
14	A"	1037	978	19.82	1.48	0.75	0.86
15	A"	1030	971	8.72	1.53	0.75	0.86
16	A"	1002	944	20.14	1.45	0.75	0.86
17	A"	565	532	10.43	0.66	0.75	0.86
18	A"	133	125	6.10	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.888	-0.285
C2	0.000	0.896
C3	1.328	0.766
O4	-0.494	-1.433
H5	-1.969	-0.072
H6	-0.471	1.870
H7	1.981	1.625
H8	1.771	-0.219

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4775	2.4526	1.2134	1.1023	2.1950	3.4464	2.6594
C2	1.4775		1.3342	2.3807	2.1939	1.0817	2.1106	2.0926
C3	2.4526	1.3342		2.8561	3.4018	2.1100	1.0788	1.0806
O4	1.2134	2.3807	2.8561		2.0073	3.3028	3.9342	2.5696
H5	1.1023	2.1939	3.4018	2.0073		2.4524	4.2988	3.7428
H6	2.1950	1.0817	2.1100	3.3028	2.4524		2.4634	3.0640
H7	3.4464	2.1106	1.0788	3.9342	4.2988	2.4634		1.8565
H8	2.6594	2.0926	1.0806	2.5696	3.7428	3.0640	1.8565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.366	C1	C2	H6	117.276
C2	C1	O4	124.136	C2	C1	H5	115.753
C2	C3	H7	121.664	C2	C3	H8	119.764
C3	C2	H6	121.358	O4	C1	H5	120.111
H7	C3	H8	118.572

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)