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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	-191.624370
Energy at 298.15K
HF Energy	-190.835796
Nuclear repulsion energy	103.437537

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'	3273	3114	2.02	62.64	0.37	0.55
2	A'	3233	3076	0.07	107.99	0.26	0.41
3	A'	3183	3028	2.52	66.92	0.07	0.13
4	A'	2952	2809	76.03	104.29	0.24	0.39
5	A'	1752	1667	174.24	92.88	0.32	0.49
6	A'	1680	1598	7.11	13.32	0.05	0.10
7	A'	1467	1396	10.92	4.00	0.51	0.68
8	A'	1395	1327	3.49	20.59	0.25	0.40
9	A'	1300	1237	4.47	8.15	0.12	0.21
10	A'	1185	1127	34.45	11.73	0.62	0.76
11	A'	928	882	15.01	1.50	0.00	0.00
12	A'	573	545	3.68	5.40	0.16	0.27
13	A'	317	302	10.32	0.58	0.28	0.44
14	A"	1053	1002	3.29	0.72	0.75	0.86
15	A"	1038	987	18.19	0.68	0.75	0.86
16	A"	997	948	33.74	2.01	0.75	0.86
17	A"	624	594	9.83	0.54	0.75	0.86
18	A"	172	163	4.53	0.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.151	-0.734
C2	0.000	0.721
C3	1.216	1.267
O4	-1.218	-1.314
H5	0.798	-1.294
H6	-0.901	1.312
H7	1.365	2.333
H8	2.094	0.638

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4627	2.4232	1.2144	1.1024	2.1794	3.4216	2.6314
C2	1.4627		1.3330	2.3713	2.1673	1.0778	2.1126	2.0960
C3	2.4232	1.3330		3.5474	2.5945	2.1176	1.0771	1.0802
O4	1.2144	2.3713	3.5474		2.0169	2.6450	4.4691	3.8448
H5	1.1024	2.1673	2.5945	2.0169		3.1115	3.6714	2.3263
H6	2.1794	1.0778	2.1176	2.6450	3.1115		2.4852	3.0704
H7	3.4216	2.1126	1.0771	4.4691	3.6714	2.4852		1.8459
H8	2.6314	2.0960	1.0802	3.8448	2.3263	3.0704	1.8459

All results from a given calculation for CH₂CHCHO (Acrolein)

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

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	120.101	C1	C2	H6	117.354
C2	C1	O4	124.435	C2	C1	H5	114.601
C2	C3	H7	122.104	C2	C3	H8	120.230
C3	C2	H6	122.545	O4	C1	H5	120.964
H7	C3	H8	117.666

	hartrees
Energy at 0K	-191.620741
Energy at 298.15K
HF Energy	-190.831866
Nuclear repulsion energy	104.990614

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'	3282	3123	0.63	49.59	0.53	0.69
2	A'	3224	3068	7.13	140.90	0.17	0.29
3	A'	3188	3033	2.69	46.76	0.13	0.23
4	A'	2988	2843	112.11	163.38	0.27	0.43
5	A'	1753	1668	74.37	17.10	0.52	0.69
6	A'	1682	1600	52.58	59.18	0.14	0.24
7	A'	1450	1380	38.64	5.49	0.65	0.79
8	A'	1437	1367	0.35	11.27	0.09	0.17
9	A'	1316	1252	1.51	16.69	0.25	0.40
10	A'	1068	1016	2.61	2.94	0.74	0.85
11	A'	953	907	56.84	5.14	0.06	0.12
12	A'	679	646	11.93	0.70	0.65	0.79
13	A'	288	274	6.79	2.76	0.31	0.47
14	A"	1057	1006	6.56	2.38	0.75	0.86
15	A"	1035	985	22.42	0.19	0.75	0.86
16	A"	1005	956	19.13	1.42	0.75	0.86
17	A"	579	551	9.97	0.66	0.75	0.86
18	A"	140	133	6.23	0.24	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.886	-0.283
C2	0.000	0.895
C3	1.326	0.765
O4	-0.493	-1.433
H5	-1.964	-0.068
H6	-0.467	1.866
H7	1.976	1.624
H8	1.765	-0.220

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4743	2.4479	1.2147	1.0991	2.1902	3.4397	2.6524
C2	1.4743		1.3321	2.3791	2.1876	1.0782	2.1066	2.0880
C3	2.4479	1.3321		2.8529	3.3939	2.1044	1.0773	1.0789
O4	1.2147	2.3791	2.8529		2.0062	3.2992	3.9294	2.5635
H5	1.0991	2.1876	3.3939	2.0062		2.4461	4.2885	3.7326
H6	2.1902	1.0782	2.1044	3.2992	2.4461		2.4559	3.0561
H7	3.4397	2.1066	1.0773	3.9294	4.2885	2.4559		1.8559
H8	2.6524	2.0880	1.0789	2.5635	3.7326	3.0561	1.8559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.366	C1	C2	H6	117.354
C2	C1	O4	124.168	C2	C1	H5	115.676
C2	C3	H7	121.568	C2	C3	H8	119.634
C3	C2	H6	121.280	O4	C1	H5	120.156
H7	C3	H8	118.798

All results from a given calculation for CH2CHCHO (Acrolein)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)