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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	-191.570826
Energy at 298.15K
HF Energy	-190.840954
Nuclear repulsion energy	103.145824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3262	4.61
2	A'	3217	3217	0.76
3	A'	3167	3167	4.05
4	A'	2955	2955	76.31
5	A'	1798	1798	207.91
6	A'	1697	1697	4.41
7	A'	1476	1476	9.33
8	A'	1409	1409	4.30
9	A'	1312	1312	2.53
10	A'	1187	1187	35.92
11	A'	931	931	18.37
12	A'	573	573	4.14
13	A'	320	320	10.69
14	A"	1040	1040	8.68
15	A"	1028	1028	17.34
16	A"	998	998	31.59
17	A"	615	615	10.57
18	A"	159	159	5.03

Atom	x (Å)	y (Å)
C1	-0.152	-0.746
C2	0.000	0.724
C3	1.215	1.278
O4	-1.216	-1.319
H5	0.799	-1.310
H6	-0.908	1.311
H7	1.357	2.349
H8	2.104	0.661

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4776	2.4422	1.2092	1.1051	2.1920	3.4434	2.6583
C2	1.4776		1.3352	2.3776	2.1852	1.0817	2.1176	2.1053
C3	2.4422	1.3352		3.5575	2.6216	2.1233	1.0804	1.0832
O4	1.2092	2.3776	3.5575		2.0151	2.6482	4.4811	3.8659
H5	1.1051	2.1852	2.6216	2.0151		3.1282	3.7017	2.3638
H6	2.1920	1.0817	2.1233	2.6482	3.1282		2.4922	3.0822
H7	3.4434	2.1176	1.0804	4.4811	3.7017	2.4922		1.8467
H8	2.6583	2.1053	1.0832	3.8659	2.3638	3.0822	1.8467

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD/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	120.420	C1	C2	H6	117.001
C2	C1	O4	124.177	C2	C1	H5	114.809
C2	C3	H7	122.120	C2	C3	H8	120.686
C3	C2	H6	122.579	O4	C1	H5	121.014
H7	C3	H8	117.195

	hartrees
Energy at 0K	-191.567675
Energy at 298.15K
HF Energy	-190.837127
Nuclear repulsion energy	104.687558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3273	1.74
2	A'	3205	3205	8.64
3	A'	3176	3176	4.09
4	A'	2978	2978	115.27
5	A'	1794	1794	101.58
6	A'	1695	1695	45.60
7	A'	1458	1458	39.24
8	A'	1446	1446	1.12
9	A'	1326	1326	1.96
10	A'	1081	1081	3.84
11	A'	941	941	58.13
12	A'	686	686	12.92
13	A'	287	287	6.67
14	A"	1039	1039	7.37
15	A"	1030	1030	33.21
16	A"	1006	1006	10.61
17	A"	565	565	10.71
18	A"	140	140	6.56

Atom	x (Å)	y (Å)
C1	-0.890	-0.294
C2	0.000	0.899
C3	1.329	0.774
O4	-0.493	-1.437
H5	-1.972	-0.081
H6	-0.477	1.871
H7	1.979	1.637
H8	1.781	-0.208

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4882	2.4625	1.2099	1.1026	2.2034	3.4583	2.6725
C2	1.4882		1.3347	2.3873	2.2018	1.0825	2.1123	2.0973
C3	2.4625	1.3347		2.8651	3.4097	2.1129	1.0805	1.0816
O4	1.2099	2.3873	2.8651		2.0063	3.3075	3.9448	2.5849
H5	1.1026	2.2018	3.4097	2.0063		2.4580	4.3083	3.7551
H6	2.2034	1.0825	2.1129	3.3075	2.4580		2.4675	3.0696
H7	3.4583	2.1123	1.0805	3.9448	4.3083	2.4675		1.8560
H8	2.6725	2.0973	1.0816	2.5849	3.7551	3.0696	1.8560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.365	C1	C2	H6	117.111
C2	C1	O4	124.128	C2	C1	H5	115.588
C2	C3	H7	121.637	C2	C3	H8	120.078
C3	C2	H6	121.524	O4	C1	H5	120.284
H7	C3	H8	118.285

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)