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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	-191.620152
Energy at 298.15K
HF Energy	-190.840507
Nuclear repulsion energy	103.275524

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'	3286	3286	2.21	56.05	0.51	0.68
2	A'	3233	3233	0.35	93.61	0.27	0.42
3	A'	3183	3183	2.38	78.21	0.10	0.19
4	A'	2951	2951	81.26	101.13	0.25	0.40
5	A'	1749	1749	154.57	69.53	0.36	0.53
6	A'	1673	1673	6.04	9.46	0.08	0.15
7	A'	1469	1469	10.95	4.09	0.57	0.72
8	A'	1400	1400	3.24	19.21	0.30	0.46
9	A'	1306	1306	3.76	7.27	0.19	0.32
10	A'	1186	1186	33.69	11.49	0.60	0.75
11	A'	931	931	17.36	1.10	0.01	0.03
12	A'	572	572	3.72	5.06	0.26	0.41
13	A'	318	318	10.08	0.47	0.29	0.45
14	A"	1046	1046	18.25	0.41	0.75	0.86
15	A"	1024	1024	7.30	2.19	0.75	0.86
16	A"	990	990	32.22	1.39	0.75	0.86
17	A"	623	623	10.46	1.00	0.75	0.86
18	A"	165	165	4.21	0.59	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.152	-0.737
C2	0.000	0.723
C3	1.219	1.268
O4	-1.221	-1.314
H5	0.799	-1.299
H6	-0.901	1.317
H7	1.370	2.335
H8	2.097	0.638

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4682	2.4294	1.2144	1.1038	2.1864	3.4285	2.6365
C2	1.4682		1.3355	2.3747	2.1736	1.0791	2.1154	2.0987
C3	2.4294	1.3355		3.5524	2.6009	2.1207	1.0774	1.0802
O4	1.2144	2.3747	3.5524		2.0195	2.6499	4.4749	3.8497
H5	1.1038	2.1736	2.6009	2.0195		3.1191	3.6781	2.3321
H6	2.1864	1.0791	2.1207	2.6499	3.1191		2.4887	3.0737
H7	3.4285	2.1154	1.0774	4.4749	3.6781	2.4887		1.8455
H8	2.6365	2.0987	1.0802	3.8497	2.3321	3.0737	1.8455

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2=FULL/Def2TZVPP

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	120.031	C1	C2	H6	117.444
C2	C1	O4	124.275	C2	C1	H5	114.619
C2	C3	H7	122.136	C2	C3	H8	120.264
C3	C2	H6	122.525	O4	C1	H5	121.106
H7	C3	H8	117.600

	hartrees
Energy at 0K	-191.616746
Energy at 298.15K
HF Energy	-190.836764
Nuclear repulsion energy	104.838308

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'	3295	3295	0.57	47.03	0.59	0.74
2	A'	3224	3224	6.97	114.50	0.22	0.36
3	A'	3191	3191	2.27	63.21	0.12	0.21
4	A'	2984	2984	117.86	160.08	0.28	0.43
5	A'	1750	1750	68.74	13.01	0.51	0.68
6	A'	1674	1674	47.75	43.66	0.16	0.28
7	A'	1451	1451	38.13	6.30	0.53	0.69
8	A'	1438	1438	0.93	10.72	0.21	0.34
9	A'	1320	1320	1.41	13.52	0.31	0.47
10	A'	1073	1073	3.01	3.49	0.73	0.85
11	A'	948	948	56.95	3.92	0.12	0.22
12	A'	682	682	10.95	1.15	0.60	0.75
13	A'	288	288	6.72	2.77	0.42	0.60
14	A"	1040	1040	29.24	1.22	0.75	0.86
15	A"	1031	1031	3.19	3.77	0.75	0.86
16	A"	997	997	18.42	0.88	0.75	0.86
17	A"	570	570	10.87	1.63	0.75	0.86
18	A"	141	141	5.86	0.13	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.889	-0.285
C2	0.000	0.899
C3	1.328	0.764
O4	-0.493	-1.433
H5	-1.968	-0.070
H6	-0.466	1.872
H7	1.984	1.619
H8	1.763	-0.223

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4802	2.4523	1.2149	1.1004	2.1980	3.4460	2.6524
C2	1.4802		1.3347	2.3837	2.1935	1.0795	2.1103	2.0897
C3	2.4523	1.3347		2.8539	3.3998	2.1091	1.0773	1.0790
O4	1.2149	2.3837	2.8539		2.0086	3.3058	3.9306	2.5599
H5	1.1004	2.1935	3.3998	2.0086		2.4549	4.2974	3.7340
H6	2.1980	1.0795	2.1091	3.3058	2.4549		2.4632	3.0597
H7	3.4460	2.1103	1.0773	3.9306	4.2974	2.4632		1.8554
H8	2.6524	2.0897	1.0790	2.5599	3.7340	3.0597	1.8554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.113	C1	C2	H6	117.488
C2	C1	O4	124.081	C2	C1	H5	115.646
C2	C3	H7	121.701	C2	C3	H8	119.564
C3	C2	H6	121.399	O4	C1	H5	120.273
H7	C3	H8	118.735

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2=FULL/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)