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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	-191.446856
Energy at 298.15K
HF Energy	-190.786310
Nuclear repulsion energy	101.774150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3237	3166
2	A'	3187	3116
3	A'	3134	3064
4	A'	2918	2853
5	A'	1722	1683
6	A'	1642	1606
7	A'	1438	1407
8	A'	1365	1335
9	A'	1278	1250
10	A'	1164	1138
11	A'	911	890
12	A'	560	548
13	A'	314	307
14	A"	999	976
15	A"	986	964
16	A"	961	939
17	A"	596	583
18	A"	159	155

Atom	x (Å)	y (Å)
C1	-0.155	-0.751
C2	0.000	0.730
C3	1.238	1.290
O4	-1.238	-1.331
H5	0.805	-1.328
H6	-0.919	1.329
H7	1.384	2.376
H8	2.137	0.659

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4892	2.4712	1.2282	1.1205	2.2166	3.4852	2.6918
C2	1.4892		1.3587	2.4039	2.2100	1.0975	2.1503	2.1386
C3	2.4712	1.3587		3.6052	2.6536	2.1574	1.0957	1.0986
O4	1.2282	2.4039	3.6052		2.0435	2.6793	4.5400	3.9184
H5	1.1205	2.2100	2.6536	2.0435		3.1682	3.7489	2.3926
H6	2.2166	1.0975	2.1574	2.6793	3.1682		2.5293	3.1292
H7	3.4852	2.1503	1.0957	4.5400	3.7489	2.5293		1.8748
H8	2.6918	2.1386	1.0986	3.9184	2.3926	3.1292	1.8748

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD(T)/aug-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	120.325	C1	C2	H6	117.142
C2	C1	O4	124.132	C2	C1	H5	115.009
C2	C3	H7	121.989	C2	C3	H8	120.624
C3	C2	H6	122.533	O4	C1	H5	120.859
H7	C3	H8	117.387

	hartrees
Energy at 0K	-191.443686
Energy at 298.15K
HF Energy	-190.782403
Nuclear repulsion energy	103.297857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3249	3177
2	A'	3174	3103
3	A'	3144	3074
4	A'	2945	2880
5	A'	1718	1680
6	A'	1642	1606
7	A'	1423	1392
8	A'	1402	1371
9	A'	1291	1262
10	A'	1051	1028
11	A'	929	908
12	A'	666	651
13	A'	279	272
14	A"	994	972
15	A"	987	965
16	A"	964	942
17	A"	544	532
18	A"	142	138

Atom	x (Å)	y (Å)
C1	-0.903	-0.290
C2	0.000	0.908
C3	1.352	0.776
O4	-0.505	-1.452
H5	-1.999	-0.071
H6	-0.480	1.896
H7	2.012	1.651
H8	1.806	-0.222

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4997	2.4939	1.2288	1.1177	2.2260	3.5017	2.7098
C2	1.4997		1.3583	2.4136	2.2254	1.0981	2.1451	2.1307
C3	2.4939	1.3583		2.9008	3.4560	2.1467	1.0956	1.0969
O4	1.2288	2.4136	2.9008		2.0348	3.3482	3.9955	2.6182
H5	1.1177	2.2254	3.4560	2.0348		2.4847	4.3648	3.8080
H6	2.2260	1.0981	2.1467	3.3482	2.4847		2.5043	3.1163
H7	3.5017	2.1451	1.0956	3.9955	4.3648	2.5043		1.8838
H8	2.7098	2.1307	1.0969	2.6182	3.8080	3.1163	1.8838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.443	C1	C2	H6	117.091
C2	C1	O4	124.108	C2	C1	H5	115.705
C2	C3	H7	121.516	C2	C3	H8	120.033
C3	C2	H6	121.466	O4	C1	H5	120.187
H7	C3	H8	118.451

All results from a given calculation for CH2CHCHO (Acrolein)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)