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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	-191.387312
Energy at 298.15K
HF Energy	-190.776432
Nuclear repulsion energy	102.162293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3136	6.48
2	A'	3216	3085	1.52
3	A'	3167	3039	4.79
4	A'	2934	2815	100.91
5	A'	1812	1738	179.92
6	A'	1696	1627	3.18
7	A'	1457	1398	9.28
8	A'	1395	1339	4.15
9	A'	1293	1240	3.83
10	A'	1171	1123	31.29
11	A'	922	885	16.76
12	A'	568	545	4.93
13	A'	314	302	9.29
14	A"	1031	989	1.15
15	A"	1017	975	23.62
16	A"	975	936	24.55
17	A"	603	579	8.65
18	A"	162	155	4.06

Atom	x (Å)	y (Å)
C1	-0.154	-0.756
C2	0.000	0.727
C3	1.224	1.295
O4	-1.226	-1.331
H5	0.816	-1.322
H6	-0.924	1.318
H7	1.361	2.382
H8	2.132	0.677

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4908	2.4708	1.2163	1.1223	2.2125	3.4845	2.6978
C2	1.4908		1.3495	2.3949	2.2047	1.0969	2.1429	2.1327
C3	2.4708	1.3495		3.5910	2.6481	2.1481	1.0956	1.0984
O4	1.2163	2.3949	3.5910		2.0416	2.6658	4.5249	3.9122
H5	1.1223	2.2047	2.6481	2.0416		3.1612	3.7434	2.3929
H6	2.2125	1.0969	2.1481	2.6658	3.1612		2.5205	3.1225
H7	3.4845	2.1429	1.0956	4.5249	3.7434	2.5205		1.8714
H8	2.6978	2.1327	1.0984	3.9122	2.3929	3.1225	1.8714

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD/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	120.818	C1	C2	H6	116.698
C2	C1	O4	124.106	C2	C1	H5	114.332
C2	C3	H7	122.077	C2	C3	H8	120.856
C3	C2	H6	122.484	O4	C1	H5	121.562
H7	C3	H8	117.067

	hartrees
Energy at 0K	-191.385482
Energy at 298.15K
HF Energy	-190.773859
Nuclear repulsion energy	103.812124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3149	2.66
2	A'	3205	3075	10.05
3	A'	3178	3049	4.69
4	A'	2963	2843	145.67
5	A'	1800	1727	94.32
6	A'	1695	1626	37.74
7	A'	1441	1383	34.11
8	A'	1429	1371	3.05
9	A'	1308	1255	2.07
10	A'	1067	1024	4.21
11	A'	943	905	54.37
12	A'	680	652	11.46
13	A'	292	280	6.74
14	A"	1031	989	7.64
15	A"	1016	975	27.62
16	A"	987	947	7.99
17	A"	563	540	8.53
18	A"	178	171	6.31

Atom	x (Å)	y (Å)
C1	-0.899	-0.291
C2	0.000	0.909
C3	1.342	0.767
O4	-0.498	-1.442
H5	-1.996	-0.066
H6	-0.475	1.898
H7	2.015	1.632
H8	1.785	-0.236

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4997	2.4789	1.2179	1.1194	2.2304	3.4917	2.6849
C2	1.4997		1.3497	2.4025	2.2213	1.0975	2.1407	2.1206
C3	2.4789	1.3497		2.8750	3.4405	2.1404	1.0957	1.0965
O4	1.2179	2.4025	2.8750		2.0331	3.3398	3.9702	2.5821
H5	1.1194	2.2213	3.4405	2.0331		2.4846	4.3555	3.7847
H6	2.2304	1.0975	2.1404	3.3398	2.4846		2.5039	3.1084
H7	3.4917	2.1407	1.0957	3.9702	4.3555	2.5039		1.8822
H8	2.6849	2.1206	1.0965	2.5821	3.7847	3.1084	1.8822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.819	C1	C2	H6	117.522
C2	C1	O4	123.937	C2	C1	H5	115.245
C2	C3	H7	121.845	C2	C3	H8	119.843
C3	C2	H6	121.659	O4	C1	H5	120.818
H7	C3	H8	118.312

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)