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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	-34.970927
Energy at 298.15K
HF Energy	-34.447269
Nuclear repulsion energy	54.359362

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'	3296	3129	13.59	53.16	0.59	0.75
2	A'	3243	3079	1.08	82.75	0.35	0.52
3	A'	3191	3030	6.83	65.86	0.21	0.34
4	A'	2995	2844	95.18	69.96	0.30	0.46
5	A'	1750	1661	150.56	75.20	0.29	0.45
6	A'	1670	1586	14.67	4.04	0.26	0.42
7	A'	1469	1395	7.79	3.62	0.64	0.78
8	A'	1393	1322	2.16	20.01	0.39	0.56
9	A'	1302	1236	3.77	6.22	0.27	0.43
10	A'	1192	1132	33.25	12.16	0.70	0.82
11	A'	921	874	16.99	1.14	0.24	0.38
12	A'	561	532	5.02	5.70	0.39	0.56
13	A'	318	302	9.98	0.71	0.66	0.79
14	A"	1043	990	44.96	1.79	0.75	0.86
15	A"	1013	961	0.05	0.53	0.75	0.86
16	A"	936	888	50.16	3.90	0.75	0.86
17	A"	617	586	13.27	1.69	0.75	0.86
18	A"	176	167	4.99	1.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.160	-0.750
C2	0.000	0.737
C3	1.260	1.283
O4	-1.257	-1.331
H5	0.795	-1.330
H6	-0.908	1.349
H7	1.418	2.367
H8	2.150	0.643

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4958	2.4799	1.2408	1.1177	2.2286	3.4940	2.6982
C2	1.4958		1.3730	2.4200	2.2145	1.0950	2.1604	2.1523
C3	2.4799	1.3730		3.6284	2.6535	2.1687	1.0958	1.0963
O4	1.2408	2.4200	3.6284		2.0522	2.7029	4.5639	3.9377
H5	1.1177	2.2145	2.6535	2.0522		3.1746	3.7489	2.3933
H6	2.2286	1.0950	2.1687	2.7029	3.1746		2.5385	3.1385
H7	3.4940	2.1604	1.0958	4.5639	3.7489	2.5385		1.8732
H8	2.6982	2.1523	1.0963	3.9377	2.3933	3.1385	1.8732

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/CEP-31G*

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	119.571	C1	C2	H6	117.846
C2	C1	O4	124.061	C2	C1	H5	115.082
C2	C3	H7	121.699	C2	C3	H8	120.889
C3	C2	H6	122.583	O4	C1	H5	120.857
H7	C3	H8	117.412

	hartrees
Energy at 0K	-34.967589
Energy at 298.15K
HF Energy	-34.444043
Nuclear repulsion energy	55.150527

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'	3306	3139	7.35	42.53	0.65	0.79
2	A'	3228	3065	12.28	108.43	0.29	0.45
3	A'	3196	3034	7.65	46.38	0.21	0.35
4	A'	3016	2864	139.77	119.76	0.29	0.45
5	A'	1739	1651	87.51	16.58	0.31	0.47
6	A'	1686	1601	43.88	41.73	0.21	0.34
7	A'	1448	1375	31.48	6.38	0.51	0.67
8	A'	1418	1346	1.71	11.75	0.33	0.49
9	A'	1314	1247	0.78	8.92	0.40	0.57
10	A'	1060	1006	2.53	4.46	0.69	0.82
11	A'	951	903	53.02	4.38	0.23	0.38
12	A'	670	636	10.88	3.00	0.62	0.77
13	A'	282	268	6.64	3.87	0.55	0.71
14	A"	1030	978	49.40	2.52	0.75	0.86
15	A"	1008	957	3.96	3.15	0.75	0.86
16	A"	927	880	30.20	3.77	0.75	0.86
17	A"	570	541	17.42	1.23	0.75	0.86
18	A"	158	150	8.84	0.28	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.909	-0.282
C2	0.000	0.919
C3	1.364	0.767
O4	-0.513	-1.459
H5	-2.003	-0.061
H6	-0.464	1.912
H7	2.035	1.633
H8	1.802	-0.237

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5060	2.5033	1.2414	1.1165	2.2384	3.5120	2.7110
C2	1.5060		1.3730	2.4324	2.2303	1.0961	2.1568	2.1408
C3	2.5033	1.3730		2.9115	3.4680	2.1579	1.0958	1.0946
O4	1.2414	2.4324	2.9115		2.0427	3.3709	4.0065	2.6177
H5	1.1165	2.2303	3.4680	2.0427		2.5025	4.3795	3.8092
H6	2.2384	1.0961	2.1579	3.3709	2.5025		2.5150	3.1230
H7	3.5120	2.1568	1.0958	4.0065	4.3795	2.5150		1.8844
H8	2.7110	2.1408	1.0946	2.6177	3.8092	3.1230	1.8844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.735	C1	C2	H6	117.825
C2	C1	O4	124.304	C2	C1	H5	115.719
C2	C3	H7	121.360	C2	C3	H8	119.936
C3	C2	H6	121.440	O4	C1	H5	119.977
H7	C3	H8	118.704

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)