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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	-190.592258
Energy at 298.15K
HF Energy	-190.455615
Nuclear repulsion energy	102.244391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3110	6.62
2	A'	3224	3069	1.16
3	A'	3171	3019	4.27
4	A'	2920	2780	103.90
5	A'	1697	1616	43.10
6	A'	1666	1586	66.02
7	A'	1507	1434	8.05
8	A'	1440	1371	3.28
9	A'	1339	1275	1.65
10	A'	1177	1120	23.95
11	A'	937	892	34.39
12	A'	568	541	4.13
13	A'	325	309	7.50
14	A"	1063	1012	11.35
15	A"	1052	1002	7.01
16	A"	1017	968	53.44
17	A"	628	598	13.00
18	A"	187	178	2.69

Atom	x (Å)	y (Å)
C1	-0.143	-0.743
C2	0.000	0.729
C3	1.211	1.296
O4	-1.224	-1.350
H5	0.830	-1.270
H6	-0.914	1.310
H7	1.351	2.370
H8	2.113	0.690

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4784	2.4476	1.2402	1.1068	2.1931	3.4520	2.6718
C2	1.4784		1.3377	2.4122	2.1648	1.0832	2.1253	2.1131
C3	2.4476	1.3377		3.5962	2.5947	2.1253	1.0823	1.0863
O4	1.2402	2.4122	3.5962		2.0560	2.6780	4.5236	3.9108
H5	1.1068	2.1648	2.5947	2.0560		3.1148	3.6769	2.3423
H6	2.1931	1.0832	2.1253	2.6780	3.1148		2.5002	3.0896
H7	3.4520	2.1253	1.0823	4.5236	3.6769	2.5002		1.8444
H8	2.6718	2.1131	1.0863	3.9108	2.3423	3.0896	1.8444

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP=FULL/3-21G

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	120.632	C1	C2	H6	116.933
C2	C1	O4	124.836	C2	C1	H5	112.937
C2	C3	H7	122.503	C2	C3	H8	120.968
C3	C2	H6	122.434	O4	C1	H5	122.227
H7	C3	H8	116.529

	hartrees
Energy at 0K	-190.592225
Energy at 298.15K
HF Energy	-190.455536
Nuclear repulsion energy	104.130305

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'	3278	3121	3.18	50.67	0.50	0.67
2	A'	3220	3066	6.89	88.16	0.32	0.49
3	A'	3182	3029	3.08	54.76	0.10	0.19
4	A'	2978	2835	139.91	130.94	0.32	0.49
5	A'	1715	1633	8.74	2.94	0.17	0.28
6	A'	1631	1553	67.62	34.88	0.30	0.47
7	A'	1495	1423	35.19	9.63	0.26	0.41
8	A'	1454	1385	8.31	11.19	0.67	0.80
9	A'	1364	1299	2.39	13.50	0.46	0.63
10	A'	1113	1060	8.11	5.74	0.73	0.84
11	A'	928	884	62.17	4.26	0.19	0.31
12	A'	706	672	4.05	0.96	0.62	0.76
13	A'	299	284	9.33	2.66	0.50	0.66
14	A"	1074	1022	3.07	11.15	0.75	0.86
15	A"	1052	1002	42.48	0.76	0.75	0.86
16	A"	1034	985	16.00	0.02	0.75	0.86
17	A"	597	568	14.52	7.88	0.75	0.86
18	A"	240	229	7.17	1.15	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.895	-0.269
C2	0.000	0.917
C3	1.327	0.748
O4	-0.489	-1.444
H5	-1.969	-0.028
H6	-0.465	1.895
H7	2.026	1.574
H8	1.730	-0.259

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4858	2.4434	1.2429	1.1015	2.2070	3.4537	2.6251
C2	1.4858		1.3376	2.4114	2.1842	1.0834	2.1300	2.0923
C3	2.4434	1.3376		2.8471	3.3863	2.1276	1.0820	1.0852
O4	1.2429	2.4114	2.8471		2.0485	3.3398	3.9290	2.5164
H5	1.1015	2.1842	3.3863	2.0485		2.4418	4.3046	3.7070
H6	2.2070	1.0834	2.1276	3.3398	2.4418		2.5118	3.0760
H7	3.4537	2.1300	1.0820	3.9290	4.3046	2.5118		1.8567
H8	2.6251	2.0923	1.0852	2.5164	3.7070	3.0760	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.775	C1	C2	H6	117.567
C2	C1	O4	123.950	C2	C1	H5	114.357
C2	C3	H7	123.025	C2	C3	H8	119.078
C3	C2	H6	122.658	O4	C1	H5	121.693
H7	C3	H8	117.897

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)