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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	-191.569587
Energy at 298.15K
HF Energy	-190.836508
Nuclear repulsion energy	103.281971

Atom	x (Å)	y (Å)
C1	-0.151	-0.746
C2	0.000	0.723
C3	1.212	1.279
O4	-1.213	-1.317
H5	0.797	-1.314
H6	-0.910	1.308
H7	1.351	2.350
H8	2.103	0.662

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4768	2.4406	1.2060	1.1045	2.1902	3.4416	2.6577
C2	1.4768		1.3331	2.3732	2.1867	1.0819	2.1152	2.1037
C3	2.4406	1.3331		3.5520	2.6252	2.1217	1.0806	1.0834
O4	1.2060	2.3732	3.5520		2.0102	2.6424	4.4748	3.8619
H5	1.1045	2.1867	2.6252	2.0102		3.1283	3.7055	2.3686
H6	2.1902	1.0819	2.1217	2.6424	3.1283		2.4897	3.0811
H7	3.4416	2.1152	1.0806	4.4748	3.7055	2.4897		1.8475
H8	2.6577	2.1037	1.0834	3.8619	2.3686	3.0811	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.505	C1	C2	H6	116.891
C2	C1	O4	124.097	C2	C1	H5	115.041
C2	C3	H7	122.064	C2	C3	H8	120.695
C3	C2	H6	122.605	O4	C1	H5	120.862
H7	C3	H8	117.241

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCD/aug-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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-191.566058
Energy at 298.15K
HF Energy	-190.832483
Nuclear repulsion energy	104.809238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3133	1.42
2	A'	3205	3067	8.09
3	A'	3176	3039	3.38
4	A'	2988	2860	101.27
5	A'	1832	1753	113.79
6	A'	1714	1640	29.32
7	A'	1458	1396	37.65
8	A'	1449	1387	0.34
9	A'	1327	1270	1.41
10	A'	1080	1034	3.83
11	A'	946	905	55.33
12	A'	686	657	15.20
13	A'	288	275	6.79
14	A"	1043	998	0.86
15	A"	1026	982	39.78
16	A"	1009	965	8.92
17	A"	564	540	10.36
18	A"	115	110	6.61

Atom	x (Å)	y (Å)
C1	-0.889	-0.297
C2	0.000	0.896
C3	1.327	0.778
O4	-0.492	-1.436
H5	-1.971	-0.087
H6	-0.481	1.866
H7	1.971	1.646
H8	1.786	-0.202

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4877	2.4628	1.2062	1.1022	2.2011	3.4573	2.6764
C2	1.4877		1.3323	2.3832	2.2026	1.0826	2.1088	2.0963
C3	2.4628	1.3323		2.8653	3.4096	2.1100	1.0807	1.0819
O4	1.2062	2.3832	2.8653		2.0015	3.3019	3.9450	2.5906
H5	1.1022	2.2026	3.4096	2.0015		2.4568	4.3062	3.7585
H6	2.2011	1.0826	2.1100	3.3019	2.4568		2.4617	3.0682
H7	3.4573	2.1088	1.0807	3.9450	4.3062	2.4617		1.8568
H8	2.6764	2.0963	1.0819	2.5906	3.7585	3.0682	1.8568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.608	C1	C2	H6	116.944
C2	C1	O4	124.095	C2	C1	H5	115.729
C2	C3	H7	121.500	C2	C3	H8	120.174
C3	C2	H6	121.448	O4	C1	H5	120.176
H7	C3	H8	118.326

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)