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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	-191.360844
Energy at 298.15K
HF Energy	-190.766617
Nuclear repulsion energy	102.824418

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'	3348	3129	5.58	56.48	0.57	0.73
2	A'	3286	3070	1.09	85.02	0.28	0.44
3	A'	3240	3028	3.23	64.98	0.11	0.19
4	A'	2996	2800	95.97	83.56	0.26	0.41
5	A'	1780	1663	117.08	49.14	0.37	0.54
6	A'	1706	1594	6.44	3.79	0.31	0.48
7	A'	1499	1400	8.49	4.55	0.55	0.71
8	A'	1431	1337	2.22	18.08	0.43	0.60
9	A'	1326	1239	3.47	6.24	0.34	0.51
10	A'	1204	1125	32.29	11.22	0.64	0.78
11	A'	949	887	17.47	0.80	0.10	0.18
12	A'	577	539	4.61	4.59	0.35	0.52
13	A'	322	301	9.84	0.28	0.30	0.46
14	A"	1051	982	13.21	1.65	0.75	0.86
15	A"	1024	956	14.04	4.21	0.75	0.86
16	A"	980	916	27.26	0.15	0.75	0.86
17	A"	612	572	8.56	4.77	0.75	0.86
18	A"	163	152	4.32	1.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.146	-0.742
C2	0.000	0.722
C3	1.217	1.281
O4	-1.224	-1.324
H5	0.808	-1.301
H6	-0.908	1.309
H7	1.358	2.351
H8	2.108	0.667

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4709	2.4397	1.2250	1.1062	2.1879	3.4394	2.6587
C2	1.4709		1.3397	2.3841	2.1786	1.0813	2.1212	2.1089
C3	2.4397	1.3397		3.5704	2.6149	2.1252	1.0790	1.0819
O4	1.2250	2.3841	3.5704		2.0321	2.6522	4.4916	3.8820
H5	1.1062	2.1786	2.6149	2.0321		3.1240	3.6936	2.3594
H6	2.1879	1.0813	2.1252	2.6522	3.1240		2.4942	3.0835
H7	3.4394	2.1212	1.0790	4.4916	3.6936	2.4942		1.8429
H8	2.6587	2.1089	1.0819	3.8820	2.3594	3.0835	1.8429

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2=FULL/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	120.389	C1	C2	H6	117.200
C2	C1	O4	124.082	C2	C1	H5	114.683
C2	C3	H7	122.199	C2	C3	H8	120.750
C3	C2	H6	122.411	O4	C1	H5	121.235
H7	C3	H8	117.051

	hartrees
Energy at 0K	-191.358533
Energy at 298.15K
HF Energy	-190.764164
Nuclear repulsion energy	104.504084

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'	3360	3139	2.32	46.92	0.65	0.79
2	A'	3275	3060	8.91	107.18	0.22	0.36
3	A'	3249	3036	2.81	46.83	0.15	0.26
4	A'	3033	2834	135.55	136.63	0.30	0.46
5	A'	1776	1660	49.70	7.80	0.42	0.59
6	A'	1710	1598	45.46	31.83	0.26	0.41
7	A'	1480	1383	32.41	7.39	0.52	0.69
8	A'	1465	1369	1.55	11.05	0.37	0.54
9	A'	1341	1253	1.38	11.67	0.44	0.61
10	A'	1091	1019	3.25	4.25	0.75	0.86
11	A'	967	904	55.66	3.08	0.20	0.34
12	A'	689	644	11.05	1.11	0.60	0.75
13	A'	298	279	7.26	2.30	0.49	0.65
14	A"	1043	974	22.57	0.79	0.75	0.86
15	A"	1033	965	12.32	7.41	0.75	0.86
16	A"	986	921	12.84	0.56	0.75	0.86
17	A"	568	531	7.60	6.96	0.75	0.86
18	A"	167	156	6.75	0.85	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.893	-0.277
C2	0.000	0.904
C3	1.331	0.756
O4	-0.494	-1.436
H5	-1.974	-0.059
H6	-0.462	1.883
H7	2.001	1.602
H8	1.759	-0.236

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4809	2.4522	1.2260	1.1026	2.2022	3.4502	2.6521
C2	1.4809		1.3391	2.3920	2.1964	1.0819	2.1188	2.0959
C3	2.4522	1.3391		2.8522	3.4038	2.1173	1.0790	1.0803
O4	1.2260	2.3920	2.8522		2.0218	3.3189	3.9310	2.5523
H5	1.1026	2.1964	3.4038	2.0218		2.4608	4.3076	3.7368
H6	2.2022	1.0819	2.1173	3.3189	2.4608		2.4785	3.0690
H7	3.4502	2.1188	1.0790	3.9310	4.3076	2.4785		1.8538
H8	2.6521	2.0959	1.0803	2.5523	3.7368	3.0690	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.738	C1	C2	H6	117.633
C2	C1	O4	123.900	C2	C1	H5	115.684
C2	C3	H7	122.015	C2	C3	H8	119.680
C3	C2	H6	121.629	O4	C1	H5	120.415
H7	C3	H8	118.305

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2=FULL/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)