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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	-191.651392
Energy at 298.15K
HF Energy	-190.832207
Nuclear repulsion energy	103.417680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3273	3.88
2	A'	3224	3224	0.68
3	A'	3176	3176	3.86
4	A'	2971	2971	67.82
5	A'	1828	1828	219.25
6	A'	1703	1703	3.18
7	A'	1478	1478	9.46
8	A'	1412	1412	4.73
9	A'	1313	1313	2.65
10	A'	1194	1194	35.75
11	A'	934	934	16.83
12	A'	578	578	4.47
13	A'	324	324	11.17
14	A"	1046	1046	2.11
15	A"	1037	1037	15.67
16	A"	1003	1003	37.69
17	A"	618	618	10.49
18	A"	161	161	5.45

Atom	x (Å)	y (Å)
C1	-0.151	-0.745
C2	0.000	0.721
C3	1.211	1.276
O4	-1.212	-1.314
H5	0.796	-1.313
H6	-0.909	1.306
H7	1.352	2.347
H8	2.102	0.662

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4735	2.4374	1.2041	1.1043	2.1864	3.4376	2.6562
C2	1.4735		1.3322	2.3689	2.1836	1.0814	2.1145	2.1027
C3	2.4374	1.3322		3.5473	2.6219	2.1204	1.0796	1.0824
O4	1.2041	2.3689	3.5473		2.0082	2.6378	4.4697	3.8586
H5	1.1043	2.1836	2.6219	2.0082		3.1248	3.7013	2.3672
H6	2.1864	1.0814	2.1204	2.6378	3.1248		2.4892	3.0793
H7	3.4376	2.1145	1.0796	4.4697	3.7013	2.4892		1.8443
H8	2.6562	2.1027	1.0824	3.8586	2.3672	3.0793	1.8443

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD=FULL/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	120.538	C1	C2	H6	116.867
C2	C1	O4	124.119	C2	C1	H5	115.042
C2	C3	H7	122.144	C2	C3	H8	120.761
C3	C2	H6	122.596	O4	C1	H5	120.839
H7	C3	H8	117.095

	hartrees
Energy at 0K	-191.647985
Energy at 298.15K
HF Energy	-190.828190
Nuclear repulsion energy	104.941764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3283	1.33
2	A'	3211	3211	8.33
3	A'	3184	3184	4.00
4	A'	2991	2991	106.52
5	A'	1823	1823	116.87
6	A'	1706	1706	36.83
7	A'	1459	1459	38.50
8	A'	1450	1450	2.15
9	A'	1327	1327	1.90
10	A'	1083	1083	3.63
11	A'	949	949	56.15
12	A'	688	688	14.53
13	A'	288	288	6.78
14	A"	1047	1047	2.93
15	A"	1032	1032	33.08
16	A"	1016	1016	13.27
17	A"	567	567	10.35
18	A"	131	131	6.65

Atom	x (Å)	y (Å)
C1	-0.887	-0.295
C2	0.000	0.894
C3	1.326	0.776
O4	-0.493	-1.433
H5	-1.969	-0.085
H6	-0.480	1.864
H7	1.972	1.641
H8	1.784	-0.203

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4841	2.4590	1.2046	1.1020	2.1974	3.4532	2.6734
C2	1.4841		1.3316	2.3792	2.1991	1.0822	2.1087	2.0952
C3	2.4590	1.3316		2.8613	3.4058	2.1093	1.0796	1.0809
O4	1.2046	2.3792	2.8613		1.9996	3.2975	3.9400	2.5879
H5	1.1020	2.1991	3.4058	1.9996		2.4526	4.3025	3.7554
H6	2.1974	1.0822	2.1093	3.2975	2.4526		2.4628	3.0667
H7	3.4532	2.1087	1.0796	3.9400	4.3025	2.4628		1.8536
H8	2.6734	2.0952	1.0809	2.5879	3.7554	3.0667	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.597	C1	C2	H6	116.933
C2	C1	O4	124.152	C2	C1	H5	115.714
C2	C3	H7	121.629	C2	C3	H8	120.204
C3	C2	H6	121.471	O4	C1	H5	120.134
H7	C3	H8	118.167

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD=FULL/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)