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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	-191.857462
Energy at 298.15K
HF Energy	-191.599392
Nuclear repulsion energy	103.315019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3250	3250	3.51	64.71	0.48	0.65
2	A'	3200	3200	0.76	101.03	0.27	0.43
3	A'	3158	3158	4.42	82.10	0.08	0.14
4	A'	2914	2914	83.54	110.64	0.26	0.42
5	A'	1751	1751	237.43	94.19	0.34	0.51
6	A'	1676	1676	3.37	31.41	0.09	0.16
7	A'	1465	1465	10.55	6.47	0.43	0.60
8	A'	1394	1394	5.25	22.52	0.27	0.42
9	A'	1306	1306	2.77	11.46	0.14	0.25
10	A'	1181	1181	39.29	12.93	0.61	0.76
11	A'	928	928	19.35	1.52	0.00	0.01
12	A'	574	574	4.08	6.26	0.16	0.28
13	A'	323	323	10.37	1.03	0.30	0.47
14	A"	1043	1043	9.49	0.39	0.75	0.86
15	A"	1033	1033	6.82	1.49	0.75	0.86
16	A"	1006	1006	39.30	2.61	0.75	0.86
17	A"	623	623	10.21	0.69	0.75	0.86
18	A"	172	172	4.56	0.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.150	-0.740
C2	0.000	0.720
C3	1.211	1.277
O4	-1.214	-1.319
H5	0.803	-1.302
H6	-0.908	1.306
H7	1.351	2.347
H8	2.100	0.662

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4676	2.4329	1.2121	1.1060	2.1820	3.4322	2.6508
C2	1.4676		1.3328	2.3735	2.1759	1.0805	2.1146	2.1013
C3	2.4329	1.3328		3.5528	2.6115	2.1188	1.0789	1.0817
O4	1.2121	2.3735	3.5528		2.0170	2.6432	4.4745	3.8615
H5	1.1060	2.1759	2.6115	2.0170		3.1193	3.6901	2.3540
H6	2.1820	1.0805	2.1188	2.6432	3.1193		2.4870	3.0765
H7	3.4322	2.1146	1.0789	4.4745	3.6901	2.4870		1.8443
H8	2.6508	2.1013	1.0817	3.8615	2.3540	3.0765	1.8443

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/daug-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	120.551	C1	C2	H6	116.998
C2	C1	O4	124.404	C2	C1	H5	114.718
C2	C3	H7	122.170	C2	C3	H8	120.622
C3	C2	H6	122.451	O4	C1	H5	120.878
H7	C3	H8	117.208

	hartrees
Energy at 0K	-191.853736
Energy at 298.15K
HF Energy	-191.595561
Nuclear repulsion energy	104.780469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3260	3260	1.26	53.56	0.58	0.74
2	A'	3188	3188	9.39	136.35	0.20	0.33
3	A'	3166	3166	4.41	57.09	0.11	0.20
4	A'	2940	2940	126.91	177.32	0.28	0.44
5	A'	1756	1756	96.32	16.35	0.64	0.78
6	A'	1665	1665	74.93	71.43	0.14	0.25
7	A'	1448	1448	42.23	8.21	0.41	0.58
8	A'	1432	1432	1.77	9.93	0.13	0.23
9	A'	1321	1321	2.68	21.60	0.24	0.39
10	A'	1076	1076	3.79	3.36	0.68	0.81
11	A'	938	938	61.48	6.39	0.06	0.12
12	A'	682	682	12.01	0.65	0.75	0.86
13	A'	286	286	6.84	3.38	0.30	0.46
14	A"	1046	1046	5.06	3.64	0.75	0.86
15	A"	1032	1032	31.94	0.58	0.75	0.86
16	A"	1019	1019	11.00	1.25	0.75	0.86
17	A"	565	565	10.28	0.73	0.75	0.86
18	A"	150	150	6.45	0.25	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.885	-0.292
C2	0.000	0.893
C3	1.327	0.779
O4	-0.495	-1.440
H5	-1.967	-0.073
H6	-0.481	1.862
H7	1.970	1.645
H8	1.786	-0.199

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4790	2.4579	1.2126	1.1033	2.1911	3.4503	2.6729
C2	1.4790		1.3324	2.3853	2.1914	1.0812	2.1089	2.0939
C3	2.4579	1.3324		2.8716	3.4025	2.1076	1.0788	1.0804
O4	1.2126	2.3853	2.8716		2.0079	3.3018	3.9494	2.5972
H5	1.1033	2.1914	3.4025	2.0079		2.4399	4.2958	3.7550
H6	2.1911	1.0812	2.1076	3.3018	2.4399		2.4606	3.0638
H7	3.4503	2.1089	1.0788	3.9494	4.2958	2.4606		1.8535
H8	2.6729	2.0939	1.0804	2.5972	3.7550	3.0638	1.8535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.828	C1	C2	H6	116.848
C2	C1	O4	124.499	C2	C1	H5	115.352
C2	C3	H7	121.657	C2	C3	H8	120.059
C3	C2	H6	121.325	O4	C1	H5	120.149
H7	C3	H8	118.284

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)