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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	-191.623658
Energy at 298.15K
HF Energy	-190.834259
Nuclear repulsion energy	103.600458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3100	4.81
2	A'	3241	3072	0.20
3	A'	3190	3024	4.28
4	A'	2976	2821	75.59
5	A'	1834	1739	190.08
6	A'	1717	1628	3.66
7	A'	1491	1413	8.85
8	A'	1427	1353	5.67
9	A'	1318	1250	2.77
10	A'	1197	1135	33.92
11	A'	941	893	17.74
12	A'	581	551	4.70
13	A'	324	307	10.59
14	A"	1065	1010	0.05
15	A"	1051	997	18.76
16	A"	1026	973	39.19
17	A"	631	598	9.87
18	A"	170	161	5.18

Atom	x (Å)	y (Å)
C1	-0.151	-0.742
C2	0.000	0.720
C3	1.208	1.275
O4	-1.210	-1.315
H5	0.796	-1.301
H6	-0.904	1.303
H7	1.348	2.342
H8	2.094	0.660

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4701	2.4323	1.2044	1.0994	2.1795	3.4290	2.6468
C2	1.4701		1.3295	2.3679	2.1727	1.0753	2.1089	2.0951
C3	2.4323	1.3295		3.5437	2.6095	2.1119	1.0759	1.0788
O4	1.2044	2.3679	3.5437		2.0058	2.6362	4.4631	3.8496
H5	1.0994	2.1727	2.6095	2.0058		3.1100	3.6851	2.3523
H6	2.1795	1.0753	2.1119	2.6362	3.1100		2.4798	3.0661
H7	3.4290	2.1089	1.0759	4.4631	3.6851	2.4798		1.8401
H8	2.6468	2.0951	1.0788	3.8496	2.3523	3.0661	1.8401

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD=FULL/cc-pVTZ

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	120.559	C1	C2	H6	116.943
C2	C1	O4	124.296	C2	C1	H5	114.699
C2	C3	H7	122.150	C2	C3	H8	120.549
C3	C2	H6	122.498	O4	C1	H5	121.005
H7	C3	H8	117.301

	hartrees
Energy at 0K	-191.620541
Energy at 298.15K
HF Energy	-190.830648
Nuclear repulsion energy	105.157545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3109	1.97
2	A'	3228	3061	7.74
3	A'	3199	3033	4.57
4	A'	2996	2840	114.66
5	A'	1830	1735	99.67
6	A'	1719	1630	37.99
7	A'	1475	1398	30.36
8	A'	1467	1391	10.27
9	A'	1337	1267	2.01
10	A'	1093	1036	3.65
11	A'	954	905	56.70
12	A'	695	659	13.33
13	A'	292	276	6.79
14	A"	1073	1017	3.06
15	A"	1051	996	47.01
16	A"	1036	982	0.88
17	A"	586	555	10.24
18	A"	153	145	6.47

Atom	x (Å)	y (Å)
C1	-0.886	-0.292
C2	0.000	0.895
C3	1.323	0.771
O4	-0.491	-1.431
H5	-1.962	-0.079
H6	-0.473	1.862
H7	1.972	1.629
H8	1.770	-0.209

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4814	2.4513	1.2048	1.0970	2.1934	3.4437	2.6573
C2	1.4814		1.3288	2.3774	2.1905	1.0762	2.1042	2.0864
C3	2.4513	1.3288		2.8531	3.3930	2.1014	1.0760	1.0771
O4	1.2048	2.3774	2.8531		1.9971	3.2928	3.9284	2.5708
H5	1.0970	2.1905	3.3930	1.9971		2.4463	4.2888	3.7344
H6	2.1934	1.0762	2.1014	3.2928	2.4463		2.4562	3.0530
H7	3.4437	2.1042	1.0760	3.9284	4.2888	2.4562		1.8490
H8	2.6573	2.0864	1.0771	2.5708	3.7344	3.0530	1.8490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.349	C1	C2	H6	117.208
C2	C1	O4	124.189	C2	C1	H5	115.516
C2	C3	H7	121.738	C2	C3	H8	119.907
C3	C2	H6	121.443	O4	C1	H5	120.295
H7	C3	H8	118.356

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)