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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	-191.417165
Energy at 298.15K
HF Energy	-190.775542
Nuclear repulsion energy	101.988973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3258	3125
2	A'	3202	3071
3	A'	3154	3024
4	A'	2910	2791
5	A'	1776	1703
6	A'	1664	1596
7	A'	1445	1386
8	A'	1383	1326
9	A'	1280	1227
10	A'	1160	1112
11	A'	914	877
12	A'	563	540
13	A'	310	297
14	A"	1016	974
15	A"	1000	959
16	A"	951	912
17	A"	597	572
18	A"	161	154

Atom	x (Å)	y (Å)
C1	-0.156	-0.754
C2	0.000	0.727
C3	1.232	1.292
O4	-1.232	-1.330
H5	0.814	-1.320
H6	-0.921	1.324
H7	1.375	2.378
H8	2.135	0.666

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4891	2.4717	1.2207	1.1236	2.2140	3.4861	2.6952
C2	1.4891		1.3549	2.3978	2.2033	1.0977	2.1485	2.1361
C3	2.4717	1.3549		3.5976	2.6447	2.1534	1.0961	1.0991
O4	1.2207	2.3978	3.5976		2.0468	2.6716	4.5327	3.9142
H5	1.1236	2.2033	2.6447	2.0468		3.1627	3.7405	2.3848
H6	2.2140	1.0977	2.1534	2.6716	3.1627		2.5267	3.1267
H7	3.4861	2.1485	1.0961	4.5327	3.7405	2.5267		1.8739
H8	2.6952	2.1361	1.0991	3.9142	2.3848	3.1267	1.8739

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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	120.628	C1	C2	H6	116.909
C2	C1	O4	124.163	C2	C1	H5	114.253
C2	C3	H7	122.114	C2	C3	H8	120.666
C3	C2	H6	122.463	O4	C1	H5	121.584
H7	C3	H8	117.220

	hartrees
Energy at 0K	-191.415343
Energy at 298.15K
HF Energy	-190.773024
Nuclear repulsion energy	103.645200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3272	3138
2	A'	3190	3059
3	A'	3165	3035
4	A'	2943	2822
5	A'	1768	1696
6	A'	1663	1595
7	A'	1429	1371
8	A'	1417	1359
9	A'	1294	1241
10	A'	1056	1013
11	A'	936	898
12	A'	672	645
13	A'	289	277
14	A"	1015	974
15	A"	1001	960
16	A"	962	923
17	A"	555	532
18	A"	182	175

Atom	x (Å)	y (Å)
C1	-0.902	-0.287
C2	0.000	0.910
C3	1.347	0.763
O4	-0.501	-1.442
H5	-1.999	-0.060
H6	-0.472	1.901
H7	2.023	1.626
H8	1.784	-0.243

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4987	2.4817	1.2221	1.1204	2.2306	3.4948	2.6857
C2	1.4987		1.3549	2.4046	2.2215	1.0984	2.1459	2.1241
C3	2.4817	1.3549		2.8770	3.4452	2.1460	1.0961	1.0973
O4	1.2221	2.4046	2.8770		2.0377	3.3436	3.9727	2.5801
H5	1.1204	2.2215	3.4452	2.0377		2.4854	4.3606	3.7868
H6	2.2306	1.0984	2.1460	3.3436	2.4854		2.5104	3.1130
H7	3.4948	2.1459	1.0961	3.9727	4.3606	2.5104		1.8846
H8	2.6857	2.1241	1.0973	2.5801	3.7868	3.1130	1.8846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.762	C1	C2	H6	117.554
C2	C1	O4	123.890	C2	C1	H5	115.271
C2	C3	H7	121.862	C2	C3	H8	119.683
C3	C2	H6	121.684	O4	C1	H5	120.839
H7	C3	H8	118.455

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD(T)=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)