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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	-191.394030
Energy at 298.15K
HF Energy	-190.776899
Nuclear repulsion energy	102.299843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3277	6.13
2	A'	3224	3224	1.44
3	A'	3176	3176	4.66
4	A'	2952	2952	94.53
5	A'	1831	1831	168.18
6	A'	1704	1704	2.87
7	A'	1462	1462	9.47
8	A'	1401	1401	4.20
9	A'	1295	1295	3.83
10	A'	1175	1175	30.14
11	A'	925	925	15.90
12	A'	571	571	5.26
13	A'	316	316	9.38
14	A"	1034	1034	0.98
15	A"	1021	1021	22.53
16	A"	978	978	26.02
17	A"	605	605	8.66
18	A"	164	164	4.16

Atom	x (Å)	y (Å)
C1	-0.153	-0.756
C2	0.000	0.725
C3	1.222	1.294
O4	-1.224	-1.329
H5	0.813	-1.322
H6	-0.923	1.315
H7	1.357	2.380
H8	2.130	0.678

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4889	2.4686	1.2141	1.1203	2.2097	3.4808	2.6963
C2	1.4889		1.3480	2.3909	2.2028	1.0958	2.1402	2.1306
C3	2.4686	1.3480		3.5864	2.6479	2.1454	1.0945	1.0972
O4	1.2141	2.3909	3.5864		2.0372	2.6612	4.5185	3.9084
H5	1.1203	2.2028	2.6479	2.0372		3.1578	3.7420	2.3946
H6	2.2097	1.0958	2.1454	2.6612	3.1578		2.5165	3.1191
H7	3.4808	2.1402	1.0945	4.5185	3.7420	2.5165		1.8695
H8	2.6963	2.1306	1.0972	3.9084	2.3946	3.1191	1.8695

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD=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	120.877	C1	C2	H6	116.681
C2	C1	O4	124.070	C2	C1	H5	114.445
C2	C3	H7	122.042	C2	C3	H8	120.878
C3	C2	H6	122.441	O4	C1	H5	121.485
H7	C3	H8	117.080

	hartrees
Energy at 0K	-191.392105
Energy at 298.15K
HF Energy	-190.774362
Nuclear repulsion energy	103.945793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3291	2.46
2	A'	3213	3213	9.62
3	A'	3186	3186	4.61
4	A'	2978	2978	137.67
5	A'	1822	1822	94.79
6	A'	1705	1705	31.78
7	A'	1447	1447	31.27
8	A'	1435	1435	5.53
9	A'	1311	1311	1.88
10	A'	1070	1070	4.25
11	A'	947	947	52.44
12	A'	683	683	12.22
13	A'	293	293	6.73
14	A"	1036	1036	6.85
15	A"	1019	1019	27.50
16	A"	991	991	9.13
17	A"	566	566	8.61
18	A"	175	175	6.27

Atom	x (Å)	y (Å)
C1	-0.898	-0.292
C2	0.000	0.907
C3	1.341	0.768
O4	-0.498	-1.440
H5	-1.993	-0.069
H6	-0.475	1.895
H7	2.011	1.633
H8	1.786	-0.233

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4983	2.4774	1.2152	1.1177	2.2276	3.4887	2.6849
C2	1.4983		1.3481	2.3989	2.2193	1.0964	2.1381	2.1188
C3	2.4774	1.3481		2.8732	3.4376	2.1376	1.0946	1.0953
O4	1.2152	2.3989	2.8732		2.0287	3.3346	3.9672	2.5833
H5	1.1177	2.2193	3.4376	2.0287		2.4818	4.3510	3.7829
H6	2.2276	1.0964	2.1376	3.3346	2.4818		2.5001	3.1051
H7	3.4887	2.1381	1.0946	3.9672	4.3510	2.5001		1.8798
H8	2.6849	2.1188	1.0953	2.5833	3.7829	3.1051	1.8798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.913	C1	C2	H6	117.466
C2	C1	O4	123.942	C2	C1	H5	115.294
C2	C3	H7	121.827	C2	C3	H8	119.899
C3	C2	H6	121.621	O4	C1	H5	120.764
H7	C3	H8	118.274

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)