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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	-191.068680
Energy at 298.15K
HF Energy	-190.672036
Nuclear repulsion energy	101.222417

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'	3268	3127	12.25	62.53	0.52	0.69
2	A'	3205	3067	2.31	87.11	0.30	0.46
3	A'	3166	3029	6.86	64.18	0.11	0.19
4	A'	2981	2852	91.79	92.64	0.24	0.39
5	A'	1684	1612	15.86	19.61	0.33	0.49
6	A'	1608	1538	53.10	24.32	0.51	0.68
7	A'	1494	1429	1.41	3.53	0.47	0.64
8	A'	1426	1364	1.74	15.75	0.44	0.61
9	A'	1334	1277	1.30	10.29	0.34	0.51
10	A'	1207	1155	24.88	10.86	0.66	0.79
11	A'	952	910	21.61	0.78	0.12	0.21
12	A'	570	545	4.81	6.20	0.38	0.55
13	A'	322	308	10.08	0.12	0.24	0.39
14	A"	1024	980	31.99	0.82	0.75	0.86
15	A"	994	951	5.37	5.89	0.75	0.86
16	A"	981	938	33.10	0.15	0.75	0.86
17	A"	600	574	11.73	6.40	0.75	0.86
18	A"	161	154	5.58	0.90	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.129	-0.753
C2	0.000	0.723
C3	1.217	1.322
O4	-1.237	-1.359
H5	0.822	-1.322
H6	-0.926	1.300
H7	1.333	2.404
H8	2.138	0.736

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4813	2.4727	1.2633	1.1079	2.2018	3.4784	2.7113
C2	1.4813		1.3562	2.4219	2.2042	1.0907	2.1451	2.1378
C3	2.4727	1.3562		3.6344	2.6736	2.1427	1.0881	1.0919
O4	1.2633	2.4219	3.6344		2.0588	2.6770	4.5567	3.9719
H5	1.1079	2.2042	2.6736	2.0588		3.1509	3.7610	2.4426
H6	2.2018	1.0907	2.1427	2.6770	3.1509		2.5141	3.1152
H7	3.4784	2.1451	1.0881	4.5567	3.7610	2.5141		1.8524
H8	2.7113	2.1378	1.0919	3.9719	2.4426	3.1152	1.8524

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2/6-31G

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	121.189	C1	C2	H6	116.935
C2	C1	O4	123.675	C2	C1	H5	115.957
C2	C3	H7	122.329	C2	C3	H8	121.305
C3	C2	H6	121.876	O4	C1	H5	120.368
H7	C3	H8	116.366

	hartrees
Energy at 0K	-191.066597
Energy at 298.15K
HF Energy	-190.670289
Nuclear repulsion energy	102.778804

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	3137	7.01	51.98	0.61	0.76
2	A'	3195	3057	10.90	124.41	0.20	0.34
3	A'	3175	3038	6.79	34.04	0.19	0.32
4	A'	3022	2891	122.04	139.11	0.30	0.46
5	A'	1683	1610	5.11	10.05	0.23	0.38
6	A'	1606	1536	46.53	26.45	0.37	0.54
7	A'	1496	1432	23.76	10.50	0.30	0.46
8	A'	1447	1385	3.80	12.76	0.42	0.59
9	A'	1354	1295	1.47	11.49	0.47	0.64
10	A'	1107	1059	4.71	4.75	0.75	0.85
11	A'	952	911	51.47	3.58	0.21	0.35
12	A'	690	660	8.79	2.18	0.57	0.73
13	A'	293	280	8.06	2.66	0.54	0.70
14	A"	1023	979	45.14	0.42	0.75	0.86
15	A"	1002	959	9.25	7.54	0.75	0.86
16	A"	980	938	8.54	1.68	0.75	0.86
17	A"	566	542	11.25	8.57	0.75	0.86
18	A"	154	148	7.47	1.10	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.906	-0.274
C2	0.000	0.910
C3	1.349	0.783
O4	-0.502	-1.473
H5	-1.989	-0.063
H6	-0.475	1.893
H7	2.012	1.645
H8	1.811	-0.205

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4909	2.4906	1.2646	1.1039	2.2092	3.4930	2.7174
C2	1.4909		1.3553	2.4351	2.2147	1.0914	2.1425	2.1264
C3	2.4906	1.3553		2.9182	3.4443	2.1355	1.0881	1.0901
O4	1.2646	2.4351	2.9182		2.0488	3.3654	4.0058	2.6376
H5	1.1039	2.2147	3.4443	2.0488		2.4737	4.3513	3.8027
H6	2.2092	1.0914	2.1355	3.3654	2.4737		2.4996	3.1023
H7	3.4930	2.1425	1.0881	4.0058	4.3513	2.4996		1.8614
H8	2.7174	2.1264	1.0901	2.6376	3.8027	3.1023	1.8614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.026	C1	C2	H6	116.785
C2	C1	O4	123.979	C2	C1	H5	116.403
C2	C3	H7	122.154	C2	C3	H8	120.421
C3	C2	H6	121.188	O4	C1	H5	119.617
H7	C3	H8	117.425

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)