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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	-191.775357
Energy at 298.15K	-191.769968
HF Energy	-190.762424
Nuclear repulsion energy	103.951724

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'	3425	3227	10.73	64.82	0.53	0.69
2	A'	3382	3186	1.64	93.07	0.36	0.53
3	A'	3337	3144	9.88	62.68	0.12	0.21
4	A'	3159	2976	88.43	72.90	0.30	0.46
5	A'	2014	1898	329.83	84.29	0.36	0.53
6	A'	1852	1745	1.27	44.00	0.21	0.35
7	A'	1596	1503	9.98	10.83	0.46	0.63
8	A'	1524	1436	8.92	24.10	0.44	0.61
9	A'	1416	1334	1.32	12.59	0.30	0.47
10	A'	1272	1199	46.35	15.52	0.63	0.77
11	A'	997	940	24.50	0.75	0.12	0.21
12	A'	613	578	8.54	4.56	0.31	0.48
13	A'	348	328	13.54	0.94	0.42	0.59
14	A"	1146	1080	0.14	10.93	0.75	0.86
15	A"	1134	1068	1.19	1.50	0.75	0.86
16	A"	1123	1058	69.04	0.60	0.75	0.86
17	A"	661	623	11.43	6.40	0.75	0.86
18	A"	175	164	7.80	1.83	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.145	-0.744
C2	0.000	0.720
C3	1.216	1.285
O4	-1.224	-1.325
H5	0.810	-1.310
H6	-0.915	1.307
H7	1.355	2.360
H8	2.116	0.675

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4710	2.4425	1.2260	1.1104	2.1900	3.4471	2.6696
C2	1.4710		1.3406	2.3837	2.1861	1.0864	2.1273	2.1168
C3	2.4425	1.3406		3.5728	2.6263	2.1307	1.0843	1.0871
O4	1.2260	2.3837	3.5728		2.0343	2.6500	4.4981	3.8937
H5	1.1104	2.1861	2.6263	2.0343		3.1341	3.7103	2.3766
H6	2.1900	1.0864	2.1307	2.6500	3.1341		2.5023	3.0959
H7	3.4471	2.1273	1.0843	4.4981	3.7103	2.5023		1.8485
H8	2.6696	2.1168	1.0871	3.8937	2.3766	3.0959	1.8485

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: G3

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	121.252	C1	C2	H6	116.386
C2	C1	O4	123.846	C2	C1	H5	115.262
C2	C3	H7	122.087	C2	C3	H8	121.514
C3	C2	H6	122.361	O4	C1	H5	120.892
H7	C3	H8	116.399

	hartrees
Energy at 0K	-191.771963
Energy at 298.15K	-191.766565
HF Energy	-190.759773
Nuclear repulsion energy	105.523435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3242	4.31
2	A'	3367	3172	12.96
3	A'	3347	3154	11.24
4	A'	3173	2990	140.05
5	A'	2007	1891	181.07
6	A'	1846	1739	68.59
7	A'	1574	1483	51.37
8	A'	1565	1474	1.53
9	A'	1433	1350	3.84
10	A'	1166	1099	7.19
11	A'	1002	945	72.60
12	A'	739	697	21.76
13	A'	313	294	8.18
14	A"	1157	1090	0.71
15	A"	1147	1081	52.53
16	A"	1120	1055	9.93
17	A"	618	582	9.54
18	A"	173	163	11.85

Atom	x (Å)	y (Å)
C1	-0.894	-0.277
C2	0.000	0.904
C3	1.332	0.757
O4	-0.495	-1.437
H5	-1.980	-0.061
H6	-0.465	1.887
H7	2.006	1.606
H8	1.766	-0.238

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4810	2.4536	1.2269	1.1071	2.2058	3.4570	2.6597
C2	1.4810		1.3400	2.3929	2.2025	1.0871	2.1250	2.1032
C3	2.4536	1.3400		2.8543	3.4108	2.1227	1.0842	1.0854
O4	1.2269	2.3929	2.8543		2.0243	3.3240	3.9383	2.5586
H5	1.1071	2.2025	3.4108	2.0243		2.4677	4.3200	3.7496
H6	2.2058	1.0871	2.1227	3.3240	2.4677		2.4868	3.0811
H7	3.4570	2.1250	1.0842	3.9383	4.3200	2.4868		1.8595
H8	2.6597	2.1032	1.0854	2.5586	3.7496	3.0811	1.8595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.470	C1	C2	H6	117.018
C2	C1	O4	124.370	C2	C1	H5	115.340
C2	C3	H7	121.815	C2	C3	H8	120.673
C3	C2	H6	121.512	O4	C1	H5	120.290
H7	C3	H8	117.511

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: G3

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)