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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	-191.393355
Energy at 298.15K
HF Energy	-190.787948
Nuclear repulsion energy	102.097268

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'	3286	3286	3.68	60.25	0.52	0.69
2	A'	3229	3229	0.67	97.33	0.25	0.39
3	A'	3174	3174	3.27	90.21	0.07	0.13
4	A'	2953	2953	80.47	111.77	0.25	0.40
5	A'	1719	1719	163.36	101.34	0.31	0.47
6	A'	1652	1652	11.90	9.46	0.04	0.07
7	A'	1450	1450	8.95	4.04	0.51	0.68
8	A'	1377	1377	2.22	20.16	0.26	0.41
9	A'	1290	1290	3.25	10.20	0.12	0.22
10	A'	1179	1179	34.34	11.12	0.67	0.80
11	A'	919	919	14.07	1.68	0.00	0.01
12	A'	566	566	3.47	5.96	0.16	0.27
13	A'	317	317	10.35	0.58	0.29	0.45
14	A"	1036	1036	16.82	0.22	0.75	0.86
15	A"	1012	1012	3.41	1.68	0.75	0.86
16	A"	981	981	37.15	1.57	0.75	0.86
17	A"	614	614	8.85	0.59	0.75	0.86
18	A"	163	163	4.29	0.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.154	-0.745
C2	0.000	0.728
C3	1.236	1.281
O4	-1.237	-1.325
H5	0.804	-1.319
H6	-0.912	1.330
H7	1.385	2.362
H8	2.128	0.647

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4804	2.4568	1.2289	1.1169	2.2091	3.4674	2.6725
C2	1.4804		1.3542	2.3969	2.1985	1.0934	2.1426	2.1292
C3	2.4568	1.3542		3.5930	2.6351	2.1490	1.0915	1.0942
O4	1.2289	2.3969	3.5930		2.0413	2.6752	4.5250	3.9001
H5	1.1169	2.1985	2.6351	2.0413		3.1563	3.7264	2.3694
H6	2.2091	1.0934	2.1490	2.6752	3.1563		2.5189	3.1159
H7	3.4674	2.1426	1.0915	4.5250	3.7264	2.5189		1.8692
H8	2.6725	2.1292	1.0942	3.9001	2.3694	3.1159	1.8692

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/daug-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	120.092	C1	C2	H6	117.465
C2	C1	O4	124.166	C2	C1	H5	114.940
C2	C3	H7	121.980	C2	C3	H8	120.457
C3	C2	H6	122.443	O4	C1	H5	120.894
H7	C3	H8	117.563

	hartrees
Energy at 0K	-191.389787
Energy at 298.15K
HF Energy	-190.784106
Nuclear repulsion energy	103.631075

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'	3295	3295	1.34	50.48	0.60	0.75
2	A'	3217	3217	9.14	122.04	0.20	0.34
3	A'	3182	3182	3.29	74.73	0.09	0.16
4	A'	2982	2982	120.18	175.10	0.27	0.43
5	A'	1718	1718	72.01	17.08	0.53	0.69
6	A'	1660	1660	52.26	61.99	0.14	0.24
7	A'	1434	1434	33.27	5.93	0.52	0.68
8	A'	1413	1413	1.03	11.73	0.11	0.20
9	A'	1302	1302	1.56	17.59	0.25	0.40
10	A'	1057	1057	2.31	2.73	0.75	0.86
11	A'	946	946	54.70	6.20	0.05	0.10
12	A'	672	672	12.14	0.80	0.64	0.78
13	A'	282	282	6.69	2.85	0.31	0.48
14	A"	1033	1033	17.00	1.70	0.75	0.86
15	A"	1012	1012	11.53	1.53	0.75	0.86
16	A"	1000	1000	20.80	0.95	0.75	0.86
17	A"	561	561	10.17	0.69	0.75	0.86
18	A"	142	142	5.91	0.31	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.899	-0.285
C2	0.000	0.905
C3	1.347	0.771
O4	-0.503	-1.448
H5	-1.991	-0.065
H6	-0.473	1.892
H7	2.006	1.641
H8	1.794	-0.226

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4916	2.4816	1.2291	1.1138	2.2179	3.4856	2.6939
C2	1.4916		1.3533	2.4068	2.2148	1.0941	2.1369	2.1212
C3	2.4816	1.3533		2.8890	3.4408	2.1373	1.0915	1.0931
O4	1.2291	2.4068	2.8890		2.0317	3.3402	3.9797	2.6020
H5	1.1138	2.2148	3.4408	2.0317		2.4764	4.3461	3.7886
H6	2.2179	1.0941	2.1373	3.3402	2.4764		2.4924	3.1028
H7	3.4856	2.1369	1.0915	3.9797	4.3461	2.4924		1.8788
H8	2.6939	2.1212	1.0931	2.6020	3.7886	3.1028	1.8788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.375	C1	C2	H6	117.304
C2	C1	O4	124.129	C2	C1	H5	115.684
C2	C3	H7	121.502	C2	C3	H8	119.863
C3	C2	H6	121.321	O4	C1	H5	120.187
H7	C3	H8	118.635

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)