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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	-191.456323
Energy at 298.15K
HF Energy	-190.833159
Nuclear repulsion energy	103.983576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3084	3.28
2	A'	3298	3040	0.45
3	A'	3249	2995	3.25
4	A'	3050	2811	65.80
5	A'	1904	1755	284.59
6	A'	1765	1627	2.12
7	A'	1522	1403	10.99
8	A'	1453	1340	6.60
9	A'	1354	1248	2.24
10	A'	1225	1129	40.95
11	A'	959	884	19.37
12	A'	593	546	5.23
13	A'	334	308	12.34
14	A"	1092	1006	0.17
15	A"	1082	998	10.40
16	A"	1059	977	49.59
17	A"	641	591	11.24
18	A"	166	153	6.03

Atom	x (Å)	y (Å)
C1	-0.151	-0.744
C2	0.000	0.720
C3	1.202	1.271
O4	-1.203	-1.309
H5	0.792	-1.308
H6	-0.905	1.301
H7	1.342	2.336
H8	2.090	0.661

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4718	2.4276	1.1940	1.0985	2.1802	3.4234	2.6451
C2	1.4718		1.3226	2.3582	2.1767	1.0759	2.1010	2.0906
C3	2.4276	1.3226		3.5271	2.6113	2.1076	1.0744	1.0769
O4	1.1940	2.3582	3.5271		1.9954	2.6266	4.4455	3.8371
H5	1.0985	2.1767	2.6113	1.9954		3.1125	3.6854	2.3581
H6	2.1802	1.0759	2.1076	2.6266	3.1125		2.4742	3.0626
H7	3.4234	2.1010	1.0744	4.4455	3.6854	2.4742		1.8344
H8	2.6451	2.0906	1.0769	3.8371	2.3581	3.0626	1.8344

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CISD/6-311+G(3df,2p)

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	120.526	C1	C2	H6	116.827
C2	C1	O4	124.079	C2	C1	H5	114.968
C2	C3	H7	122.114	C2	C3	H8	120.868
C3	C2	H6	122.648	O4	C1	H5	120.953
H7	C3	H8	117.018

	hartrees
Energy at 0K	-191.452661
Energy at 298.15K
HF Energy	-190.829127
Nuclear repulsion energy	105.507823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3094	0.95
2	A'	3286	3029	7.70
3	A'	3258	3003	3.62
4	A'	3066	2826	107.84
5	A'	1901	1753	153.05
6	A'	1766	1628	46.93
7	A'	1501	1384	47.56
8	A'	1492	1376	1.04
9	A'	1369	1262	2.33
10	A'	1114	1027	4.39
11	A'	970	894	63.25
12	A'	708	653	17.27
13	A'	296	273	7.18
14	A"	1096	1010	0.49
15	A"	1079	995	50.94
16	A"	1069	986	2.24
17	A"	587	541	10.91
18	A"	133	123	7.52

Atom	x (Å)	y (Å)
C1	-0.882	-0.300
C2	0.000	0.892
C3	1.317	0.776
O4	-0.488	-1.427
H5	-1.958	-0.090
H6	-0.480	1.855
H7	1.959	1.638
H8	1.776	-0.197

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4822	2.4476	1.1943	1.0967	2.1919	3.4381	2.6596
C2	1.4822		1.3220	2.3700	2.1904	1.0765	2.0958	2.0829
C3	2.4476	1.3220		2.8484	3.3875	2.0965	1.0745	1.0754
O4	1.1943	2.3700	2.8484		1.9872	3.2826	3.9221	2.5771
H5	1.0967	2.1904	3.3875	1.9872		2.4427	4.2808	3.7355
H6	2.1919	1.0765	2.0965	3.2826	2.4427		2.4487	3.0498
H7	3.4381	2.0958	1.0745	3.9221	4.2808	2.4487		1.8435
H8	2.6596	2.0829	1.0754	2.5771	3.7355	3.0498	1.8435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.469	C1	C2	H6	116.995
C2	C1	O4	124.273	C2	C1	H5	115.469
C2	C3	H7	121.639	C2	C3	H8	120.295
C3	C2	H6	121.535	O4	C1	H5	120.258
H7	C3	H8	118.066

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CISD/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)