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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	-190.079047
Energy at 298.15K
HF Energy	-189.685168
Nuclear repulsion energy	101.596175

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'	3266	3107	7.66	56.08	0.45	0.62
2	A'	3216	3060	1.25	76.72	0.36	0.53
3	A'	3168	3013	4.44	58.51	0.11	0.19
4	A'	2926	2784	103.72	78.87	0.25	0.40
5	A'	1678	1596	7.37	9.22	0.37	0.54
6	A'	1615	1536	51.18	12.98	0.56	0.72
7	A'	1509	1435	3.49	5.18	0.42	0.60
8	A'	1447	1377	0.57	12.67	0.54	0.70
9	A'	1340	1275	1.39	8.30	0.38	0.55
10	A'	1174	1117	18.77	8.82	0.67	0.80
11	A'	932	887	33.25	0.81	0.22	0.36
12	A'	562	535	2.81	4.94	0.34	0.51
13	A'	323	307	7.24	0.14	0.33	0.50
14	A"	1053	1002	15.25	2.86	0.75	0.86
15	A"	1036	986	13.82	4.13	0.75	0.86
16	A"	1001	952	41.38	0.12	0.75	0.86
17	A"	618	588	13.01	6.82	0.75	0.86
18	A"	174	166	2.87	1.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.141	-0.747
C2	0.000	0.735
C3	1.217	1.306
O4	-1.232	-1.361
H5	0.832	-1.279
H6	-0.915	1.321
H7	1.356	2.382
H8	2.122	0.701

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4887	2.4619	1.2518	1.1082	2.2081	3.4689	2.6869
C2	1.4887		1.3447	2.4306	2.1784	1.0862	2.1338	2.1227
C3	2.4619	1.3447		3.6208	2.6132	2.1319	1.0847	1.0889
O4	1.2518	2.4306	3.6208		2.0657	2.6999	4.5503	3.9373
H5	1.1082	2.1784	2.6132	2.0657		3.1315	3.6978	2.3629
H6	2.2081	1.0862	2.1319	2.6999	3.1315		2.5067	3.0996
H7	3.4689	2.1338	1.0847	4.5503	3.6978	2.5067		1.8473
H8	2.6869	2.1227	1.0889	3.9373	2.3629	3.0996	1.8473

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/3-21G*

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	120.570	C1	C2	H6	117.223
C2	C1	O4	124.750	C2	C1	H5	113.216
C2	C3	H7	122.515	C2	C3	H8	121.084
C3	C2	H6	122.207	O4	C1	H5	122.034
H7	C3	H8	116.401

	hartrees
Energy at 0K	-190.079041
Energy at 298.15K
HF Energy	-189.685340
Nuclear repulsion energy	103.486232

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'	3277	3117	4.24	48.96	0.52	0.68
2	A'	3213	3057	6.48	88.41	0.29	0.45
3	A'	3179	3024	3.07	49.15	0.11	0.20
4	A'	2993	2847	134.05	127.17	0.31	0.47
5	A'	1688	1605	2.02	5.22	0.20	0.34
6	A'	1596	1519	33.96	14.99	0.40	0.57
7	A'	1508	1434	24.29	8.98	0.24	0.39
8	A'	1458	1387	7.55	10.98	0.63	0.78
9	A'	1364	1297	1.46	10.41	0.47	0.64
10	A'	1116	1062	7.24	5.12	0.74	0.85
11	A'	915	871	56.46	3.16	0.17	0.29
12	A'	702	668	3.09	1.64	0.49	0.66
13	A'	297	282	8.96	1.89	0.52	0.69
14	A"	1052	1001	1.31	9.44	0.75	0.86
15	A"	1046	995	43.84	0.65	0.75	0.86
16	A"	1012	963	16.72	0.04	0.75	0.86
17	A"	591	562	14.53	8.64	0.75	0.86
18	A"	222	211	5.88	1.45	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.902	-0.271
C2	0.000	0.923
C3	1.333	0.755
O4	-0.490	-1.455
H5	-1.979	-0.035
H6	-0.464	1.906
H7	2.034	1.582
H8	1.742	-0.253

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4966	2.4592	1.2544	1.1022	2.2199	3.4717	2.6443
C2	1.4966		1.3438	2.4287	2.1990	1.0864	2.1378	2.1023
C3	2.4592	1.3438		2.8648	3.4050	2.1345	1.0842	1.0876
O4	1.2544	2.4287	2.8648		2.0575	3.3611	3.9489	2.5351
H5	1.1022	2.1990	3.4050	2.0575		2.4622	4.3265	3.7274
H6	2.2199	1.0864	2.1345	3.3611	2.4622		2.5191	3.0869
H7	3.4717	2.1378	1.0842	3.9489	4.3265	2.5191		1.8582
H8	2.6443	2.1023	1.0876	2.5351	3.7274	3.0869	1.8582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.850	C1	C2	H6	117.629
C2	C1	O4	123.737	C2	C1	H5	114.753
C2	C3	H7	123.042	C2	C3	H8	119.307
C3	C2	H6	122.521	O4	C1	H5	121.510
H7	C3	H8	117.651

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)