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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	-191.725872
Energy at 298.15K
HF Energy	-191.528360
Nuclear repulsion energy	102.879140

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'	3292	3292	6.38	63.30	0.55	0.71
2	A'	3237	3237	1.73	91.02	0.31	0.47
3	A'	3193	3193	4.76	68.96	0.10	0.19
4	A'	2939	2939	100.10	84.95	0.28	0.44
5	A'	1787	1787	181.08	59.16	0.37	0.54
6	A'	1701	1701	2.51	14.27	0.17	0.29
7	A'	1482	1482	9.18	6.67	0.51	0.67
8	A'	1416	1416	4.81	21.62	0.43	0.60
9	A'	1315	1315	2.91	7.74	0.34	0.51
10	A'	1189	1189	36.19	12.73	0.63	0.77
11	A'	937	937	19.96	1.03	0.10	0.18
12	A'	574	574	5.34	5.33	0.35	0.52
13	A'	322	322	9.71	0.67	0.33	0.50
14	A"	1048	1048	9.70	1.94	0.75	0.86
15	A"	1025	1025	11.36	4.47	0.75	0.86
16	A"	993	993	30.78	0.38	0.75	0.86
17	A"	615	615	7.92	4.75	0.75	0.86
18	A"	171	171	4.23	1.44	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.147	-0.745
C2	0.000	0.721
C3	1.213	1.286
O4	-1.219	-1.325
H5	0.811	-1.304
H6	-0.913	1.304
H7	1.351	2.359
H8	2.110	0.676

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4729	2.4442	1.2190	1.1097	2.1877	3.4462	2.6677
C2	1.4729		1.3383	2.3818	2.1814	1.0838	2.1231	2.1109
C3	2.4442	1.3383		3.5685	2.6211	2.1264	1.0818	1.0847
O4	1.2190	2.3818	3.5685		2.0303	2.6476	4.4919	3.8849
H5	1.1097	2.1814	2.6211	2.0303		3.1271	3.7026	2.3688
H6	2.1877	1.0838	2.1264	2.6476	3.1271		2.4973	3.0881
H7	3.4462	2.1231	1.0818	4.4919	3.7026	2.4973		1.8461
H8	2.6677	2.1109	1.0847	3.8849	2.3688	3.0881	1.8461

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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	120.716	C1	C2	H6	116.852
C2	C1	O4	124.183	C2	C1	H5	114.539
C2	C3	H7	122.283	C2	C3	H8	120.835
C3	C2	H6	122.433	O4	C1	H5	121.278
H7	C3	H8	116.882

	hartrees
Energy at 0K	-191.723445
Energy at 298.15K
HF Energy	-191.525797
Nuclear repulsion energy	104.506714

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'	3305	3305	2.62	51.74	0.65	0.79
2	A'	3224	3224	10.71	118.72	0.22	0.36
3	A'	3203	3203	4.52	46.63	0.16	0.27
4	A'	2972	2972	144.00	142.93	0.31	0.48
5	A'	1787	1787	75.30	8.99	0.52	0.68
6	A'	1690	1690	66.21	41.65	0.24	0.39
7	A'	1461	1461	39.72	9.00	0.65	0.79
8	A'	1451	1451	0.73	10.30	0.29	0.45
9	A'	1331	1331	2.35	15.33	0.43	0.60
10	A'	1082	1082	4.35	5.00	0.73	0.84
11	A'	952	952	59.67	4.36	0.20	0.33
12	A'	688	688	11.04	0.84	0.71	0.83
13	A'	293	293	7.24	2.90	0.47	0.64
14	A"	1040	1040	15.88	7.40	0.75	0.86
15	A"	1037	1037	17.28	2.07	0.75	0.86
16	A"	1002	1002	11.54	0.44	0.75	0.86
17	A"	568	568	6.95	6.82	0.75	0.86
18	A"	183	183	7.14	0.85	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.891	-0.283
C2	0.000	0.902
C3	1.331	0.764
O4	-0.495	-1.438
H5	-1.975	-0.061
H6	-0.471	1.879
H7	1.997	1.616
H8	1.768	-0.227

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4825	2.4562	1.2204	1.1065	2.2022	3.4566	2.6595
C2	1.4825		1.3381	2.3913	2.1970	1.0845	2.1210	2.0977
C3	2.4562	1.3381		2.8604	3.4072	2.1190	1.0817	1.0830
O4	1.2204	2.3913	2.8604		2.0211	3.3164	3.9418	2.5667
H5	1.1065	2.1970	3.4072	2.0211		2.4542	4.3115	3.7465
H6	2.2022	1.0845	2.1190	3.3164	2.4542		2.4820	3.0737
H7	3.4566	2.1210	1.0817	3.9418	4.3115	2.4820		1.8575
H8	2.6595	2.0977	1.0830	2.5667	3.7465	3.0737	1.8575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.023	C1	C2	H6	117.323
C2	C1	O4	124.147	C2	C1	H5	115.347
C2	C3	H7	122.093	C2	C3	H8	119.711
C3	C2	H6	121.654	O4	C1	H5	120.506
H7	C3	H8	118.197

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)