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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	-191.456291
Energy at 298.15K
HF Energy	-190.786700
Nuclear repulsion energy	101.877575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3244	3150
2	A'	3193	3101
3	A'	3140	3050
4	A'	2926	2842
5	A'	1728	1678
6	A'	1647	1600
7	A'	1441	1399
8	A'	1368	1329
9	A'	1280	1243
10	A'	1166	1133
11	A'	912	886
12	A'	562	546
13	A'	314	305
14	A"	1000	972
15	A"	988	959
16	A"	962	934
17	A"	597	580
18	A"	162	157

Atom	x (Å)	y (Å)
C1	-0.155	-0.751
C2	0.000	0.729
C3	1.237	1.289
O4	-1.237	-1.330
H5	0.804	-1.327
H6	-0.918	1.328
H7	1.382	2.374
H8	2.136	0.659

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4875	2.4689	1.2268	1.1193	2.2140	3.4819	2.6898
C2	1.4875		1.3574	2.4014	2.2079	1.0964	2.1484	2.1368
C3	2.4689	1.3574		3.6018	2.6516	2.1553	1.0947	1.0976
O4	1.2268	2.4014	3.6018		2.0407	2.6764	4.5356	3.9150
H5	1.1193	2.2079	2.6516	2.0407		3.1649	3.7459	2.3915
H6	2.2140	1.0964	2.1553	2.6764	3.1649		2.5270	3.1263
H7	3.4819	2.1484	1.0947	4.5356	3.7459	2.5270		1.8729
H8	2.6898	2.1368	1.0976	3.9150	2.3915	3.1263	1.8729

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD(T)=FULL/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	120.345	C1	C2	H6	117.126
C2	C1	O4	124.151	C2	C1	H5	115.036
C2	C3	H7	121.991	C2	C3	H8	120.639
C3	C2	H6	122.529	O4	C1	H5	120.813
H7	C3	H8	117.370

	hartrees
Energy at 0K	-191.453096
Energy at 298.15K
HF Energy	-190.782791
Nuclear repulsion energy	103.400670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3255	3162
2	A'	3180	3089
3	A'	3150	3059
4	A'	2953	2868
5	A'	1724	1675
6	A'	1647	1600
7	A'	1425	1384
8	A'	1406	1365
9	A'	1292	1255
10	A'	1053	1022
11	A'	932	905
12	A'	667	648
13	A'	279	271
14	A"	997	968
15	A"	989	960
16	A"	966	938
17	A"	546	530
18	A"	142	138

Atom	x (Å)	y (Å)
C1	-0.901	-0.290
C2	0.000	0.907
C3	1.351	0.776
O4	-0.505	-1.451
H5	-1.996	-0.071
H6	-0.480	1.893
H7	2.010	1.649
H8	1.805	-0.221

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4979	2.4915	1.2275	1.1165	2.2233	3.4983	2.7077
C2	1.4979		1.3571	2.4112	2.2230	1.0971	2.1432	2.1289
C3	2.4915	1.3571		2.8985	3.4526	2.1447	1.0946	1.0959
O4	1.2275	2.4112	2.8985		2.0322	3.3446	3.9923	2.6170
H5	1.1165	2.2230	3.4526	2.0322		2.4818	4.3606	3.8048
H6	2.2233	1.0971	2.1447	3.3446	2.4818		2.5021	3.1135
H7	3.4983	2.1432	1.0946	3.9923	4.3606	2.5021		1.8819
H8	2.7077	2.1289	1.0959	2.6170	3.8048	3.1135	1.8819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.462	C1	C2	H6	117.072
C2	C1	O4	124.140	C2	C1	H5	115.714
C2	C3	H7	121.522	C2	C3	H8	120.048
C3	C2	H6	121.466	O4	C1	H5	120.145
H7	C3	H8	118.430

All results from a given calculation for CH2CHCHO (Acrolein)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)