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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	-191.418762
Energy at 298.15K
HF Energy	-190.809322
Nuclear repulsion energy	102.748411

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'	3283	3119	5.22	60.54	0.56	0.72
2	A'	3225	3064	1.17	97.78	0.31	0.47
3	A'	3178	3020	3.40	74.07	0.13	0.23
4	A'	2939	2793	102.70	108.07	0.27	0.42
5	A'	1763	1675	129.80	49.21	0.42	0.59
6	A'	1669	1586	3.91	6.68	0.15	0.26
7	A'	1464	1391	11.02	3.66	0.68	0.81
8	A'	1403	1333	3.40	17.57	0.41	0.58
9	A'	1296	1231	4.28	5.90	0.25	0.40
10	A'	1178	1119	31.87	10.14	0.57	0.73
11	A'	926	879	17.96	0.93	0.06	0.11
12	A'	572	544	4.63	4.90	0.33	0.50
13	A'	316	301	9.31	0.38	0.33	0.49
14	A"	1038	986	9.57	1.73	0.75	0.86
15	A"	1015	965	21.28	2.39	0.75	0.86
16	A"	957	910	30.38	0.75	0.75	0.86
17	A"	605	575	10.42	2.54	0.75	0.86
18	A"	164	156	3.75	0.99	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.152	-0.747
C2	0.000	0.724
C3	1.221	1.282
O4	-1.224	-1.322
H5	0.808	-1.309
H6	-0.912	1.314
H7	1.364	2.357
H8	2.113	0.659

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4783	2.4496	1.2162	1.1119	2.1969	3.4540	2.6658
C2	1.4783		1.3427	2.3832	2.1869	1.0865	2.1278	2.1139
C3	2.4496	1.3427		3.5713	2.6232	2.1332	1.0845	1.0874
O4	1.2162	2.3832	3.5713		2.0315	2.6543	4.4972	3.8803
H5	1.1119	2.1869	2.6232	2.0315		3.1365	3.7074	2.3615
H6	2.1969	1.0865	2.1332	2.6543	3.1365		2.5030	3.0948
H7	3.4540	2.1278	1.0845	4.4972	3.7074	2.5030		1.8553
H8	2.6658	2.1139	1.0874	3.8803	2.3615	3.0948	1.8553

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/6-311G**

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	120.458	C1	C2	H6	117.049
C2	C1	O4	124.090	C2	C1	H5	114.454
C2	C3	H7	122.122	C2	C3	H8	120.525
C3	C2	H6	122.492	O4	C1	H5	121.456
H7	C3	H8	117.353

	hartrees
Energy at 0K	-191.416292
Energy at 298.15K
HF Energy	-190.806770
Nuclear repulsion energy	104.359276

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'	3294	3130	2.20	52.07	0.63	0.78
2	A'	3216	3056	9.42	116.51	0.26	0.41
3	A'	3186	3028	2.77	57.64	0.15	0.27
4	A'	2974	2826	144.29	171.75	0.30	0.46
5	A'	1761	1674	66.65	10.85	0.49	0.66
6	A'	1673	1589	37.46	29.73	0.20	0.34
7	A'	1446	1374	31.50	7.96	0.72	0.84
8	A'	1441	1369	5.84	8.45	0.24	0.38
9	A'	1310	1245	1.55	12.23	0.38	0.55
10	A'	1067	1014	3.41	3.74	0.73	0.85
11	A'	945	898	56.07	2.85	0.17	0.29
12	A'	681	647	10.09	1.19	0.55	0.71
13	A'	293	278	6.67	2.71	0.47	0.64
14	A"	1028	977	2.46	4.33	0.75	0.86
15	A"	1026	975	33.10	2.14	0.75	0.86
16	A"	964	916	18.44	1.03	0.75	0.86
17	A"	560	532	10.41	4.27	0.75	0.86
18	A"	164	156	6.34	0.44	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.894	-0.287
C2	0.000	0.904
C3	1.335	0.765
O4	-0.496	-1.437
H5	-1.980	-0.066
H6	-0.469	1.885
H7	1.999	1.622
H8	1.771	-0.230

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4894	2.4647	1.2169	1.1084	2.2134	3.4664	2.6655
C2	1.4894		1.3421	2.3928	2.2052	1.0871	2.1241	2.1026
C3	2.4647	1.3421		2.8632	3.4177	2.1229	1.0844	1.0859
O4	1.2169	2.3928	2.8632		2.0208	3.3219	3.9471	2.5678
H5	1.1084	2.2052	3.4177	2.0208		2.4682	4.3227	3.7546
H6	2.2134	1.0871	2.1229	3.3219	2.4682		2.4817	3.0800
H7	3.4664	2.1241	1.0844	3.9471	4.3227	2.4817		1.8656
H8	2.6655	2.1026	1.0859	2.5678	3.7546	3.0800	1.8656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.938	C1	C2	H6	117.574
C2	C1	O4	123.985	C2	C1	H5	115.389
C2	C3	H7	121.827	C2	C3	H8	119.624
C3	C2	H6	121.488	O4	C1	H5	120.626
H7	C3	H8	118.549

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)