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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	-191.553279
Energy at 298.15K
HF Energy	-190.832194
Nuclear repulsion energy	103.330066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3081	3.90
2	A'	3219	3036	0.60
3	A'	3170	2989	3.33
4	A'	2971	2802	65.56
5	A'	1845	1740	205.79
6	A'	1708	1611	3.07
7	A'	1479	1395	9.04
8	A'	1413	1333	4.40
9	A'	1314	1239	2.35
10	A'	1192	1124	34.90
11	A'	933	880	16.72
12	A'	578	545	4.33
13	A'	324	306	11.47
14	A"	1046	986	2.86
15	A"	1037	978	14.57
16	A"	1002	945	38.44
17	A"	616	581	10.39
18	A"	160	151	5.59

Atom	x (Å)	y (Å)
C1	-0.152	-0.748
C2	0.000	0.722
C3	1.211	1.278
O4	-1.212	-1.315
H5	0.796	-1.317
H6	-0.910	1.308
H7	1.352	2.350
H8	2.103	0.663

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4778	2.4416	1.2030	1.1054	2.1914	3.4431	2.6597
C2	1.4778		1.3328	2.3710	2.1889	1.0826	2.1157	2.1043
C3	2.4416	1.3328		3.5496	2.6277	2.1221	1.0810	1.0837
O4	1.2030	2.3710	3.5496		2.0085	2.6407	4.4730	3.8608
H5	1.1054	2.1889	2.6277	2.0085		3.1308	3.7083	2.3719
H6	2.1914	1.0826	2.1221	2.6407	3.1308		2.4905	3.0822
H7	3.4431	2.1157	1.0810	4.4730	3.7083	2.4905		1.8472
H8	2.6597	2.1043	1.0837	3.8608	2.3719	3.0822	1.8472

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCD/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	120.529	C1	C2	H6	116.872
C2	C1	O4	124.036	C2	C1	H5	115.086
C2	C3	H7	122.097	C2	C3	H8	120.753
C3	C2	H6	122.599	O4	C1	H5	120.878
H7	C3	H8	117.150

	hartrees
Energy at 0K	-191.549802
Energy at 298.15K
HF Energy	-190.828194
Nuclear repulsion energy	104.853755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3091	1.39
2	A'	3206	3024	8.17
3	A'	3178	2997	3.41
4	A'	2989	2819	103.26
5	A'	1843	1738	116.78
6	A'	1713	1616	28.31
7	A'	1461	1377	37.46
8	A'	1452	1369	0.93
9	A'	1329	1253	1.50
10	A'	1084	1022	3.78
11	A'	946	892	55.88
12	A'	689	650	15.18
13	A'	289	273	6.74
14	A"	1046	987	3.29
15	A"	1032	974	28.69
16	A"	1013	956	18.13
17	A"	567	534	10.14
18	A"	125	118	6.55

Atom	x (Å)	y (Å)
C1	-0.889	-0.299
C2	0.000	0.895
C3	1.327	0.779
O4	-0.492	-1.434
H5	-1.972	-0.090
H6	-0.482	1.866
H7	1.971	1.647
H8	1.788	-0.200

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4887	2.4637	1.2032	1.1033	2.2022	3.4589	2.6784
C2	1.4887		1.3320	2.3812	2.2045	1.0835	2.1094	2.0970
C3	2.4637	1.3320		2.8644	3.4113	2.1107	1.0810	1.0822
O4	1.2032	2.3812	2.8644		2.0001	3.3001	3.9444	2.5920
H5	1.1033	2.2045	3.4113	2.0001		2.4581	4.3086	3.7616
H6	2.2022	1.0835	2.1107	3.3001	2.4581		2.4632	3.0696
H7	3.4589	2.1094	1.0810	3.9444	4.3086	2.4632		1.8563
H8	2.6784	2.0970	1.0822	2.5920	3.7616	3.0696	1.8563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.629	C1	C2	H6	116.901
C2	C1	O4	124.064	C2	C1	H5	115.734
C2	C3	H7	121.547	C2	C3	H8	120.242
C3	C2	H6	121.470	O4	C1	H5	120.203
H7	C3	H8	118.212

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCD/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)