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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	-191.300020
Energy at 298.15K
HF Energy	-190.778703
Nuclear repulsion energy	103.003895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3090	5.04
2	A'	3300	3042	1.01
3	A'	3250	2996	3.81
4	A'	3037	2800	89.98
5	A'	1909	1760	229.30
6	A'	1768	1630	2.07
7	A'	1502	1384	11.17
8	A'	1438	1326	6.30
9	A'	1334	1230	3.82
10	A'	1208	1114	33.94
11	A'	952	878	17.39
12	A'	588	542	6.44
13	A'	327	301	10.51
14	A"	1079	994	0.08
15	A"	1065	982	20.33
16	A"	1038	956	34.34
17	A"	630	581	9.68
18	A"	171	157	4.96

Atom	x (Å)	y (Å)
C1	-0.152	-0.753
C2	0.000	0.722
C3	1.212	1.286
O4	-1.213	-1.321
H5	0.807	-1.317
H6	-0.918	1.309
H7	1.346	2.366
H8	2.115	0.674

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4829	2.4534	1.2033	1.1130	2.1996	3.4604	2.6795
C2	1.4829		1.3367	2.3760	2.1931	1.0896	2.1247	2.1158
C3	2.4534	1.3367		3.5605	2.6345	2.1298	1.0885	1.0911
O4	1.2033	2.3760	3.5605		2.0204	2.6465	4.4881	3.8807
H5	1.1130	2.1931	2.6345	2.0204		3.1420	3.7226	2.3826
H6	2.1996	1.0896	2.1298	2.6465	3.1420		2.4982	3.0989
H7	3.4604	2.1247	1.0885	4.4881	3.7226	2.4982		1.8589
H8	2.6795	2.1158	1.0911	3.8807	2.3826	3.0989	1.8589

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CISD/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	120.858	C1	C2	H6	116.702
C2	C1	O4	124.056	C2	C1	H5	114.554
C2	C3	H7	122.019	C2	C3	H8	120.936
C3	C2	H6	122.440	O4	C1	H5	121.390
H7	C3	H8	117.045

	hartrees
Energy at 0K	-191.297792
Energy at 298.15K
HF Energy	-190.776151
Nuclear repulsion energy	104.641238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3365	3102	1.75
2	A'	3289	3032	8.88
3	A'	3260	3005	3.98
4	A'	3058	2819	136.27
5	A'	1902	1753	130.35
6	A'	1769	1631	42.15
7	A'	1486	1370	36.60
8	A'	1473	1358	7.41
9	A'	1351	1245	2.07
10	A'	1101	1015	5.14
11	A'	973	897	58.34
12	A'	703	648	15.20
13	A'	301	277	7.18
14	A"	1084	999	6.45
15	A"	1064	981	40.10
16	A"	1050	968	1.89
17	A"	589	543	9.23
18	A"	176	162	7.56

Atom	x (Å)	y (Å)
C1	-0.891	-0.296
C2	0.000	0.902
C3	1.330	0.768
O4	-0.493	-1.432
H5	-1.980	-0.076
H6	-0.476	1.882
H7	1.993	1.631
H8	1.777	-0.225

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4925	2.4626	1.2040	1.1110	2.2173	3.4688	2.6691
C2	1.4925		1.3365	2.3853	2.2082	1.0901	2.1227	2.1042
C3	2.4626	1.3365		2.8575	3.4158	2.1219	1.0886	1.0893
O4	1.2040	2.3853	2.8575		2.0125	3.3145	3.9456	2.5714
H5	1.1110	2.2082	3.4158	2.0125		2.4691	4.3246	3.7602
H6	2.2173	1.0901	2.1219	3.3145	2.4691		2.4821	3.0851
H7	3.4688	2.1227	1.0886	3.9456	4.3246	2.4821		1.8688
H8	2.6691	2.1042	1.0893	2.5714	3.7602	3.0851	1.8688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.922	C1	C2	H6	117.456
C2	C1	O4	124.058	C2	C1	H5	115.234
C2	C3	H7	121.821	C2	C3	H8	119.977
C3	C2	H6	121.621	O4	C1	H5	120.708
H7	C3	H8	118.202

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CISD/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)