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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	-191.401098
Energy at 298.15K
HF Energy	-190.787134
Nuclear repulsion energy	102.151211

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'	3292	3191	3.60	60.25	0.52	0.69
2	A'	3235	3135	0.68	96.37	0.25	0.40
3	A'	3182	3084	3.18	89.27	0.07	0.14
4	A'	2961	2870	79.66	110.27	0.25	0.39
5	A'	1720	1667	161.08	100.26	0.32	0.48
6	A'	1656	1605	13.15	8.66	0.04	0.07
7	A'	1450	1405	9.13	3.99	0.53	0.70
8	A'	1376	1334	2.61	21.20	0.26	0.41
9	A'	1289	1249	3.85	9.09	0.12	0.22
10	A'	1179	1143	33.52	11.17	0.67	0.80
11	A'	922	893	14.19	1.59	0.00	0.00
12	A'	567	549	3.66	5.88	0.17	0.29
13	A'	317	307	10.47	0.59	0.29	0.45
14	A"	1021	989	18.16	0.24	0.75	0.86
15	A"	1005	975	12.75	1.36	0.75	0.86
16	A"	983	953	25.38	2.38	0.75	0.86
17	A"	612	593	10.33	0.58	0.75	0.86
18	A"	164	159	4.48	0.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.153	-0.745
C2	0.000	0.726
C3	1.234	1.282
O4	-1.235	-1.326
H5	0.804	-1.319
H6	-0.913	1.327
H7	1.380	2.364
H8	2.127	0.650

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4790	2.4557	1.2286	1.1165	2.2072	3.4658	2.6723
C2	1.4790		1.3530	2.3952	2.1983	1.0934	2.1414	2.1280
C3	2.4557	1.3530		3.5912	2.6369	2.1475	1.0914	1.0941
O4	1.2286	2.3952	3.5912		2.0397	2.6725	4.5224	3.8996
H5	1.1165	2.1983	2.6369	2.0397		3.1554	3.7280	2.3723
H6	2.2072	1.0934	2.1475	2.6725	3.1554		2.5168	3.1146
H7	3.4658	2.1414	1.0914	4.5224	3.7280	2.5168		1.8692
H8	2.6723	2.1280	1.0941	3.8996	2.3723	3.1146	1.8692

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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	120.187	C1	C2	H6	117.410
C2	C1	O4	124.155	C2	C1	H5	115.056
C2	C3	H7	121.969	C2	C3	H8	120.455
C3	C2	H6	122.403	O4	C1	H5	120.790
H7	C3	H8	117.577

	hartrees
Energy at 0K	-191.397573
Energy at 298.15K
HF Energy	-190.783328
Nuclear repulsion energy	103.679664

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'	3303	3201	1.28	50.35	0.60	0.75
2	A'	3223	3124	9.11	121.86	0.20	0.34
3	A'	3190	3092	3.05	73.15	0.09	0.16
4	A'	2991	2899	118.98	172.19	0.27	0.42
5	A'	1719	1666	70.37	16.36	0.56	0.72
6	A'	1665	1613	53.51	60.38	0.14	0.25
7	A'	1435	1391	34.17	5.83	0.56	0.72
8	A'	1415	1371	0.80	11.69	0.11	0.19
9	A'	1302	1262	1.47	16.76	0.26	0.42
10	A'	1059	1026	2.39	2.94	0.75	0.86
11	A'	947	918	54.53	6.12	0.06	0.12
12	A'	672	651	12.20	0.88	0.64	0.78
13	A'	282	273	6.76	2.81	0.34	0.51
14	A"	1015	984	33.83	0.57	0.75	0.86
15	A"	1009	978	7.27	2.16	0.75	0.86
16	A"	988	958	8.35	1.68	0.75	0.86
17	A"	558	541	10.60	0.76	0.75	0.86
18	A"	136	132	5.90	0.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.898	-0.285
C2	0.000	0.904
C3	1.346	0.772
O4	-0.503	-1.449
H5	-1.990	-0.066
H6	-0.474	1.890
H7	2.003	1.643
H8	1.795	-0.224

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4902	2.4804	1.2287	1.1135	2.2161	3.4837	2.6936
C2	1.4902		1.3522	2.4056	2.2137	1.0939	2.1354	2.1199
C3	2.4804	1.3522		2.8892	3.4393	2.1357	1.0913	1.0927
O4	1.2287	2.4056	2.8892		2.0304	3.3386	3.9796	2.6034
H5	1.1135	2.2137	3.4393	2.0304		2.4748	4.3437	3.7879
H6	2.2161	1.0939	2.1357	3.3386	2.4748		2.4897	3.1011
H7	3.4837	2.1354	1.0913	3.9796	4.3437	2.4897		1.8786
H8	2.6936	2.1199	1.0927	2.6034	3.7879	3.1011	1.8786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.458	C1	C2	H6	117.267
C2	C1	O4	124.170	C2	C1	H5	115.720
C2	C3	H7	121.460	C2	C3	H8	119.868
C3	C2	H6	121.275	O4	C1	H5	120.110
H7	C3	H8	118.672

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)