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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	-191.079104
Energy at 298.15K
HF Energy	-190.697974
Nuclear repulsion energy	100.331056

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'	3262	3142	19.69	53.14	0.50	0.66
2	A'	3194	3076	3.85	80.89	0.28	0.44
3	A'	3141	3025	10.65	67.48	0.12	0.21
4	A'	2986	2876	97.13	86.48	0.23	0.38
5	A'	1650	1589	18.32	30.65	0.23	0.37
6	A'	1567	1510	73.58	24.87	0.43	0.61
7	A'	1463	1409	0.61	0.69	0.62	0.76
8	A'	1398	1346	2.29	24.88	0.38	0.55
9	A'	1308	1260	0.41	11.26	0.39	0.57
10	A'	1184	1140	22.85	14.14	0.71	0.83
11	A'	922	888	24.08	1.38	0.20	0.33
12	A'	553	532	4.82	6.98	0.38	0.55
13	A'	311	300	10.55	0.15	0.64	0.78
14	A"	1010	973	45.07	0.86	0.75	0.86
15	A"	977	941	7.19	0.65	0.75	0.86
16	A"	904	870	37.77	2.52	0.75	0.86
17	A"	598	576	13.13	3.47	0.75	0.86
18	A"	162	156	6.24	1.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.133	-0.760
C2	0.000	0.732
C3	1.233	1.332
O4	-1.250	-1.371
H5	0.825	-1.325
H6	-0.927	1.315
H7	1.348	2.419
H8	2.153	0.736

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4982	2.4990	1.2731	1.1122	2.2218	3.5069	2.7324
C2	1.4982		1.3716	2.4466	2.2165	1.0952	2.1589	2.1532
C3	2.4990	1.3716		3.6708	2.6885	2.1608	1.0926	1.0960
O4	1.2731	2.4466	3.6708		2.0756	2.7051	4.5946	4.0028
H5	1.1122	2.2165	2.6885	2.0756		3.1686	3.7802	2.4521
H6	2.2218	1.0952	2.1608	2.7051	3.1686		2.5287	3.1344
H7	3.5069	2.1589	1.0926	4.5946	3.7802	2.5287		1.8655
H8	2.7324	2.1532	1.0960	4.0028	2.4521	3.1344	1.8655

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/LANL2DZ

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	121.041	C1	C2	H6	117.044
C2	C1	O4	123.769	C2	C1	H5	115.428
C2	C3	H7	121.949	C2	C3	H8	121.113
C3	C2	H6	121.915	O4	C1	H5	120.804
H7	C3	H8	116.938

	hartrees
Energy at 0K	-191.076623
Energy at 298.15K
HF Energy	-190.695809
Nuclear repulsion energy	101.771669

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'	3269	3149	12.04	42.95	0.59	0.74
2	A'	3184	3067	17.83	115.06	0.20	0.34
3	A'	3149	3033	9.76	47.72	0.14	0.24
4	A'	3016	2904	121.08	122.37	0.27	0.43
5	A'	1649	1588	3.19	17.77	0.19	0.31
6	A'	1568	1510	61.76	33.97	0.27	0.43
7	A'	1473	1419	27.12	11.17	0.25	0.40
8	A'	1417	1365	1.89	15.71	0.32	0.49
9	A'	1328	1279	1.37	11.39	0.54	0.70
10	A'	1080	1040	6.36	5.05	0.72	0.84
11	A'	924	890	49.32	4.78	0.26	0.41
12	A'	671	646	8.63	3.50	0.61	0.76
13	A'	277	266	7.63	3.64	0.53	0.70
14	A"	1011	974	51.38	0.31	0.75	0.86
15	A"	972	936	0.74	4.35	0.75	0.86
16	A"	904	870	25.49	2.09	0.75	0.86
17	A"	557	537	16.44	3.63	0.75	0.86
18	A"	140	135	8.78	0.64	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.914	-0.284
C2	0.000	0.915
C3	1.366	0.803
O4	-0.510	-1.492
H5	-2.000	-0.061
H6	-0.485	1.898
H7	2.013	1.684
H8	1.842	-0.183

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.5077	2.5264	1.2735	1.1093	2.2237	3.5274	2.7574
C2	1.5077		1.3710	2.4605	2.2255	1.0961	2.1551	2.1437
C3	2.5264	1.3710		2.9649	3.4759	2.1508	1.0930	1.0942
O4	1.2735	2.4605	2.9649		2.0664	3.3899	4.0568	2.6920
H5	1.1093	2.2255	3.4759	2.0664		2.4760	4.3764	3.8440
H6	2.2237	1.0961	2.1508	3.3899	2.4760		2.5073	3.1210
H7	3.5274	2.1551	1.0930	4.0568	4.3764	2.5073		1.8746
H8	2.7574	2.1437	1.0942	2.6920	3.8440	3.1210	1.8746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.645	C1	C2	H6	116.417
C2	C1	O4	124.208	C2	C1	H5	115.677
C2	C3	H7	121.604	C2	C3	H8	120.407
C3	C2	H6	120.938	O4	C1	H5	120.114
H7	C3	H8	117.989

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)