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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	-191.479161
Energy at 298.15K
HF Energy	-190.781118
Nuclear repulsion energy	103.250267

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'	3322	3122	1.72	50.20	0.56	0.72
2	A'	3265	3069	0.30	82.49	0.28	0.44
3	A'	3218	3025	1.14	61.54	0.11	0.19
4	A'	2961	2783	82.24	78.51	0.27	0.42
5	A'	1781	1674	133.25	49.18	0.35	0.52
6	A'	1680	1579	2.97	7.44	0.18	0.30
7	A'	1475	1386	10.22	3.40	0.58	0.73
8	A'	1414	1329	4.18	18.27	0.42	0.59
9	A'	1305	1227	3.72	5.63	0.32	0.49
10	A'	1189	1118	29.92	9.65	0.65	0.79
11	A'	934	878	17.20	1.04	0.08	0.14
12	A'	573	539	4.44	4.42	0.29	0.45
13	A'	317	298	9.15	0.39	0.37	0.53
14	A"	1060	996	8.93	1.28	0.75	0.86
15	A"	1039	977	9.99	2.79	0.75	0.86
16	A"	996	936	29.19	0.21	0.75	0.86
17	A"	626	588	7.56	2.85	0.75	0.86
18	A"	171	160	3.80	1.07	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.154	-0.737
C2	0.000	0.722
C3	1.218	1.269
O4	-1.219	-1.316
H5	0.805	-1.293
H6	-0.906	1.314
H7	1.372	2.339
H8	2.102	0.644

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4678	2.4307	1.2127	1.1083	2.1844	3.4334	2.6455
C2	1.4678		1.3351	2.3758	2.1704	1.0820	2.1198	2.1036
C3	2.4307	1.3351		3.5535	2.5957	2.1247	1.0802	1.0829
O4	1.2127	2.3758	3.5535		2.0243	2.6486	4.4804	3.8571
H5	1.1083	2.1704	2.5957	2.0243		3.1181	3.6757	2.3317
H6	2.1844	1.0820	2.1247	2.6486	3.1181		2.4981	3.0820
H7	3.4334	2.1198	1.0802	4.4804	3.6757	2.4981		1.8450
H8	2.6455	2.1036	1.0829	3.8571	2.3317	3.0820	1.8450

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2=FULL/6-31G(2df,p)

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	120.205	C1	C2	H6	117.088
C2	C1	O4	124.558	C2	C1	H5	114.087
C2	C3	H7	122.373	C2	C3	H8	120.558
C3	C2	H6	122.706	O4	C1	H5	121.355
H7	C3	H8	117.069

	hartrees
Energy at 0K	-191.476725
Energy at 298.15K
HF Energy	-190.778032
Nuclear repulsion energy	104.913329

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'	3332	3132	0.36	42.93	0.62	0.77
2	A'	3259	3063	5.66	94.50	0.25	0.40
3	A'	3224	3031	0.95	53.35	0.13	0.22
4	A'	2996	2816	118.11	128.32	0.30	0.46
5	A'	1776	1669	63.58	12.50	0.35	0.52
6	A'	1682	1581	37.96	28.72	0.21	0.35
7	A'	1454	1367	26.21	8.42	0.70	0.82
8	A'	1446	1359	11.94	7.45	0.23	0.37
9	A'	1325	1245	1.34	11.83	0.42	0.59
10	A'	1076	1011	3.92	3.85	0.75	0.86
11	A'	959	902	52.75	3.29	0.15	0.26
12	A'	683	642	10.50	0.88	0.56	0.72
13	A'	290	273	6.90	2.18	0.44	0.61
14	A"	1056	992	15.32	3.70	0.75	0.86
15	A"	1048	985	9.57	2.49	0.75	0.86
16	A"	1005	944	17.63	0.10	0.75	0.86
17	A"	579	544	7.40	4.54	0.75	0.86
18	A"	172	161	5.62	0.64	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.888	-0.281
C2	0.000	0.901
C3	1.327	0.756
O4	-0.494	-1.429
H5	-1.970	-0.058
H6	-0.466	1.877
H7	1.997	1.602
H8	1.753	-0.239

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4777	2.4448	1.2139	1.1049	2.1990	3.4452	2.6411
C2	1.4777		1.3345	2.3814	2.1907	1.0823	2.1171	2.0908
C3	2.4448	1.3345		2.8437	3.3954	2.1148	1.0801	1.0818
O4	1.2139	2.3814	2.8437		2.0145	3.3065	3.9236	2.5429
H5	1.1049	2.1907	3.3954	2.0145		2.4509	4.3007	3.7274
H6	2.1990	1.0823	2.1148	3.3065	2.4509		2.4789	3.0663
H7	3.4452	2.1171	1.0801	3.9236	4.3007	2.4789		1.8568
H8	2.6411	2.0908	1.0818	2.5429	3.7274	3.0663	1.8568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.682	C1	C2	H6	117.571
C2	C1	O4	124.153	C2	C1	H5	115.285
C2	C3	H7	122.163	C2	C3	H8	119.457
C3	C2	H6	121.747	O4	C1	H5	120.562
H7	C3	H8	118.380

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)