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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	-191.556870
Energy at 298.15K
HF Energy	-190.834034
Nuclear repulsion energy	103.318517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3051	4.64
2	A'	3224	3010	0.68
3	A'	3173	2962	3.42
4	A'	2965	2769	74.03
5	A'	1850	1727	175.95
6	A'	1716	1602	3.07
7	A'	1482	1383	9.19
8	A'	1417	1323	4.58
9	A'	1314	1227	2.85
10	A'	1190	1111	33.19
11	A'	934	872	16.88
12	A'	578	540	4.57
13	A'	321	300	10.89
14	A"	1049	980	3.72
15	A"	1039	970	15.85
16	A"	1006	939	38.67
17	A"	618	577	10.28
18	A"	163	152	5.21

Atom	x (Å)	y (Å)
C1	-0.151	-0.748
C2	0.000	0.723
C3	1.210	1.280
O4	-1.212	-1.318
H5	0.799	-1.311
H6	-0.910	1.307
H7	1.350	2.351
H8	2.102	0.665

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4781	2.4418	1.2041	1.1047	2.1903	3.4426	2.6591
C2	1.4781		1.3322	2.3731	2.1848	1.0813	2.1147	2.1026
C3	2.4418	1.3322		3.5513	2.6226	2.1202	1.0801	1.0829
O4	1.2041	2.3731	3.5513		2.0110	2.6422	4.4742	3.8614
H5	1.1047	2.1848	2.6226	2.0110		3.1263	3.7024	2.3663
H6	2.1903	1.0813	2.1202	2.6422	3.1263		2.4889	3.0793
H7	3.4426	2.1147	1.0801	4.4742	3.7024	2.4889		1.8459
H8	2.6591	2.1026	1.0829	3.8614	2.3663	3.0793	1.8459

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCD/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	120.576	C1	C2	H6	116.844
C2	C1	O4	124.131	C2	C1	H5	114.776
C2	C3	H7	122.128	C2	C3	H8	120.709
C3	C2	H6	122.580	O4	C1	H5	121.092
H7	C3	H8	117.163

	hartrees
Energy at 0K	-191.553760
Energy at 298.15K
HF Energy	-190.830396
Nuclear repulsion energy	104.876441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3062	1.77
2	A'	3213	3000	8.42
3	A'	3182	2971	3.39
4	A'	2990	2791	112.03
5	A'	1845	1723	100.18
6	A'	1720	1606	28.43
7	A'	1464	1367	37.30
8	A'	1455	1359	0.75
9	A'	1331	1242	1.45
10	A'	1084	1012	3.95
11	A'	948	885	55.15
12	A'	691	645	14.25
13	A'	291	271	6.67
14	A"	1051	981	4.51
15	A"	1037	968	31.55
16	A"	1017	949	15.56
17	A"	573	535	10.24
18	A"	140	131	6.52

Atom	x (Å)	y (Å)
C1	-0.889	-0.297
C2	0.000	0.897
C3	1.326	0.775
O4	-0.491	-1.434
H5	-1.970	-0.085
H6	-0.478	1.868
H7	1.974	1.640
H8	1.780	-0.206

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4883	2.4608	1.2048	1.1019	2.2029	3.4563	2.6704
C2	1.4883		1.3317	2.3822	2.2018	1.0820	2.1092	2.0940
C3	2.4608	1.3317		2.8608	3.4071	2.1092	1.0801	1.0812
O4	1.2048	2.3822	2.8608		2.0015	3.3016	3.9401	2.5819
H5	1.1019	2.2018	3.4071	2.0015		2.4579	4.3053	3.7523
H6	2.2029	1.0820	2.1092	3.3016	2.4579		2.4630	3.0658
H7	3.4563	2.1092	1.0801	3.9401	4.3053	2.4630		1.8557
H8	2.6704	2.0940	1.0812	2.5819	3.7523	3.0658	1.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.431	C1	C2	H6	117.101
C2	C1	O4	124.056	C2	C1	H5	115.622
C2	C3	H7	121.630	C2	C3	H8	120.056
C3	C2	H6	121.468	O4	C1	H5	120.321
H7	C3	H8	118.314

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)