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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	-191.563294
Energy at 298.15K
HF Energy	-190.833675
Nuclear repulsion energy	103.201572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3071	4.83
2	A'	3219	3030	0.77
3	A'	3168	2981	4.09
4	A'	2959	2785	76.40
5	A'	1822	1714	188.63
6	A'	1702	1602	3.24
7	A'	1477	1390	9.32
8	A'	1411	1328	4.71
9	A'	1311	1234	2.85
10	A'	1187	1117	34.62
11	A'	931	877	17.40
12	A'	575	542	4.53
13	A'	320	302	10.65
14	A"	1044	983	4.07
15	A"	1033	972	17.60
16	A"	1002	943	35.78
17	A"	616	580	10.36
18	A"	163	153	5.04

Atom	x (Å)	y (Å)
C1	-0.151	-0.746
C2	0.000	0.723
C3	1.213	1.279
O4	-1.215	-1.319
H5	0.799	-1.309
H6	-0.909	1.310
H7	1.354	2.350
H8	2.104	0.662

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4776	2.4424	1.2075	1.1049	2.1911	3.4433	2.6589
C2	1.4776		1.3344	2.3760	2.1843	1.0815	2.1167	2.1044
C3	2.4424	1.3344		3.5558	2.6214	2.1222	1.0803	1.0831
O4	1.2075	2.3760	3.5558		2.0141	2.6460	4.4788	3.8647
H5	1.1049	2.1843	2.6214	2.0141		3.1268	3.7015	2.3641
H6	2.1911	1.0815	2.1222	2.6460	3.1268		2.4908	3.0811
H7	3.4433	2.1167	1.0803	4.4788	3.7015	2.4908		1.8467
H8	2.6589	2.1044	1.0831	3.8647	2.3641	3.0811	1.8467

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD/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	120.498	C1	C2	H6	116.941
C2	C1	O4	124.164	C2	C1	H5	114.746
C2	C3	H7	122.114	C2	C3	H8	120.674
C3	C2	H6	122.561	O4	C1	H5	121.090
H7	C3	H8	117.212

	hartrees
Energy at 0K	-191.560299
Energy at 298.15K
HF Energy	-190.830036
Nuclear repulsion energy	104.764539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3082	1.79
2	A'	3207	3018	8.80
3	A'	3177	2991	4.16
4	A'	2982	2806	115.84
5	A'	1817	1710	99.26
6	A'	1704	1603	37.18
7	A'	1459	1374	39.40
8	A'	1450	1365	0.51
9	A'	1326	1248	1.94
10	A'	1081	1017	3.87
11	A'	945	889	56.08
12	A'	688	647	13.40
13	A'	289	272	6.69
14	A"	1045	984	4.29
15	A"	1032	972	36.93
16	A"	1014	954	9.22
17	A"	569	535	10.43
18	A"	146	138	6.63

Atom	x (Å)	y (Å)
C1	-0.890	-0.294
C2	0.000	0.899
C3	1.328	0.773
O4	-0.492	-1.435
H5	-1.971	-0.081
H6	-0.476	1.871
H7	1.979	1.635
H8	1.778	-0.210

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4881	2.4611	1.2082	1.1023	2.2037	3.4572	2.6691
C2	1.4881		1.3339	2.3852	2.2014	1.0823	2.1117	2.0956
C3	2.4611	1.3339		2.8617	3.4080	2.1119	1.0803	1.0815
O4	1.2082	2.3852	2.8617		2.0051	3.3056	3.9413	2.5796
H5	1.1023	2.2014	3.4080	2.0051		2.4585	4.3072	3.7516
H6	2.2037	1.0823	2.1119	3.3056	2.4585		2.4669	3.0680
H7	3.4572	2.1117	1.0803	3.9413	4.3072	2.4669		1.8563
H8	2.6691	2.0956	1.0815	2.5796	3.7516	3.0680	1.8563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.310	C1	C2	H6	117.165
C2	C1	O4	124.077	C2	C1	H5	115.584
C2	C3	H7	121.663	C2	C3	H8	120.002
C3	C2	H6	121.525	O4	C1	H5	120.340
H7	C3	H8	118.335

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)