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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	-191.680636
Energy at 298.15K
HF Energy	-190.840350
Nuclear repulsion energy	103.013220

Atom	x (Å)	y (Å)
C1	-0.154	-0.743
C2	0.000	0.725
C3	1.222	1.274
O4	-1.223	-1.317
H5	0.798	-1.306
H6	-0.905	1.316
H7	1.373	2.343
H8	2.105	0.648

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4763	2.4420	1.2131	1.1056	2.1923	3.4436	2.6530
C2	1.4763		1.3398	2.3803	2.1820	1.0812	2.1222	2.1067
C3	2.4420	1.3398		3.5626	2.6147	2.1278	1.0798	1.0829
O4	1.2131	2.3803	3.5626		2.0204	2.6526	4.4874	3.8647
H5	1.1056	2.1820	2.6147	2.0204		3.1267	3.6943	2.3506
H6	2.1923	1.0812	2.1278	2.6526	3.1267		2.4989	3.0840
H7	3.4436	2.1222	1.0798	4.4874	3.6943	2.4989		1.8473
H8	2.6530	2.1067	1.0829	3.8647	2.3506	3.0840	1.8473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.178	C1	C2	H6	117.165
C2	C1	O4	124.227	C2	C1	H5	114.606
C2	C3	H7	122.214	C2	C3	H8	120.450
C3	C2	H6	122.656	O4	C1	H5	121.167
H7	C3	H8	117.335

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD(T)=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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	hartrees
Energy at 0K	-191.677545
Energy at 298.15K
HF Energy	-190.836533
Nuclear repulsion energy	104.571164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3252	3252
2	A'	3183	3183
3	A'	3155	3155
4	A'	2948	2948
5	A'	1756	1756
6	A'	1658	1658
7	A'	1444	1444
8	A'	1431	1431
9	A'	1312	1312
10	A'	1069	1069
11	A'	933	933
12	A'	678	678
13	A'	285	285
14	A"	1023	1023
15	A"	1015	1015
16	A"	984	984
17	A"	562	562
18	A"	152	152

Atom	x (Å)	y (Å)
C1	-0.892	-0.289
C2	0.000	0.901
C3	1.333	0.768
O4	-0.495	-1.436
H5	-1.974	-0.073
H6	-0.472	1.875
H7	1.989	1.625
H8	1.774	-0.219

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4874	2.4633	1.2139	1.1026	2.2039	3.4594	2.6676
C2	1.4874		1.3395	2.3888	2.2011	1.0820	2.1170	2.0984
C3	2.4633	1.3395		2.8632	3.4119	2.1174	1.0798	1.0814
O4	1.2139	2.3888	2.8632		2.0107	3.3106	3.9424	2.5749
H5	1.1026	2.2011	3.4119	2.0107		2.4594	4.3117	3.7508
H6	2.2039	1.0820	2.1174	3.3106	2.4594		2.4743	3.0711
H7	3.4594	2.1170	1.0798	3.9424	4.3117	2.4743		1.8569
H8	2.6676	2.0984	1.0814	2.5749	3.7508	3.0711	1.8569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.158	C1	C2	H6	117.254
C2	C1	O4	124.031	C2	C1	H5	115.595
C2	C3	H7	121.737	C2	C3	H8	119.803
C3	C2	H6	121.587	O4	C1	H5	120.374
H7	C3	H8	118.460

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)