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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	-191.716400
Energy at 298.15K
HF Energy	-190.847083
Nuclear repulsion energy	103.524780

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'	3298	3156	1.86	56.93	0.51	0.68
2	A'	3242	3103	0.28	91.10	0.27	0.42
3	A'	3193	3056	2.24	81.65	0.09	0.16
4	A'	2964	2837	77.85	104.36	0.25	0.40
5	A'	1759	1683	162.74	71.28	0.36	0.53
6	A'	1680	1608	5.24	11.41	0.09	0.16
7	A'	1468	1405	11.26	3.72	0.64	0.78
8	A'	1400	1340	3.95	19.01	0.30	0.47
9	A'	1303	1247	4.68	7.16	0.15	0.26
10	A'	1186	1135	32.98	11.38	0.61	0.76
11	A'	933	893	16.52	0.93	0.04	0.08
12	A'	576	551	3.76	5.12	0.23	0.38
13	A'	321	307	10.32	0.49	0.33	0.50
14	A"	1046	1001	14.47	0.26	0.75	0.86
15	A"	1027	983	5.32	2.38	0.75	0.86
16	A"	997	954	34.93	1.42	0.75	0.86
17	A"	622	595	10.30	0.92	0.75	0.86
18	A"	165	158	4.41	0.53	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.151	-0.735
C2	0.000	0.720
C3	1.215	1.266
O4	-1.217	-1.311
H5	0.798	-1.297
H6	-0.901	1.311
H7	1.363	2.332
H8	2.093	0.638

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4633	2.4227	1.2119	1.1027	2.1802	3.4205	2.6302
C2	1.4633		1.3317	2.3679	2.1692	1.0781	2.1109	2.0941
C3	2.4227	1.3317		3.5432	2.5963	2.1167	1.0762	1.0792
O4	1.2119	2.3679	3.5432		2.0156	2.6414	4.4641	3.8409
H5	1.1027	2.1692	2.5963	2.0156		3.1133	3.6723	2.3277
H6	2.1802	1.0781	2.1167	2.6414	3.1133		2.4840	3.0688
H7	3.4205	2.1109	1.0762	4.4641	3.6723	2.4840		1.8441
H8	2.6302	2.0941	1.0792	3.8409	2.3277	3.0688	1.8441

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2=FULL/cc-pVQZ

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	117.352
C2	C1	O4	124.267	C2	C1	H5	114.697
C2	C3	H7	122.123	C2	C3	H8	120.234
C3	C2	H6	122.547	O4	C1	H5	121.036
H7	C3	H8	117.643

	hartrees
Energy at 0K	-191.712945
Energy at 298.15K
HF Energy	-190.843219
Nuclear repulsion energy	105.092474

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'	3307	3166	0.39	48.45	0.58	0.73
2	A'	3232	3093	6.82	112.58	0.23	0.37
3	A'	3200	3063	2.24	66.47	0.10	0.18
4	A'	2997	2868	114.40	164.40	0.27	0.43
5	A'	1759	1684	71.78	13.85	0.53	0.69
6	A'	1681	1609	48.26	45.14	0.16	0.28
7	A'	1450	1388	40.08	5.63	0.71	0.83
8	A'	1440	1378	0.32	10.58	0.15	0.26
9	A'	1317	1260	1.40	14.40	0.28	0.44
10	A'	1072	1026	3.10	3.35	0.75	0.86
11	A'	953	912	56.38	3.59	0.12	0.21
12	A'	684	654	11.20	0.90	0.60	0.75
13	A'	289	277	6.85	2.71	0.39	0.56
14	A"	1039	995	20.17	2.16	0.75	0.86
15	A"	1034	989	9.66	1.97	0.75	0.86
16	A"	1007	964	18.01	1.04	0.75	0.86
17	A"	569	544	10.46	1.48	0.75	0.86
18	A"	138	132	5.98	0.15	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.886	-0.284
C2	0.000	0.896
C3	1.324	0.762
O4	-0.492	-1.430
H5	-1.965	-0.070
H6	-0.467	1.868
H7	1.978	1.617
H8	1.759	-0.224

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4753	2.4456	1.2123	1.0993	2.1923	3.4376	2.6464
C2	1.4753		1.3309	2.3768	2.1893	1.0786	2.1053	2.0853
C3	2.4456	1.3309		2.8464	3.3927	2.1046	1.0761	1.0780
O4	1.2123	2.3768	2.8464		2.0048	3.2980	3.9220	2.5534
H5	1.0993	2.1893	3.3927	2.0048		2.4499	4.2885	3.7272
H6	2.1923	1.0786	2.1046	3.2980	2.4499		2.4572	3.0547
H7	3.4376	2.1053	1.0761	3.9220	4.2885	2.4572		1.8541
H8	2.6464	2.0853	1.0780	2.5534	3.7272	3.0547	1.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.183	C1	C2	H6	117.440
C2	C1	O4	124.057	C2	C1	H5	115.738
C2	C3	H7	121.651	C2	C3	H8	119.552
C3	C2	H6	121.377	O4	C1	H5	120.205
H7	C3	H8	118.797

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2=FULL/cc-pVQZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)