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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	-191.600357
Energy at 298.15K
HF Energy	-190.833310
Nuclear repulsion energy	103.476775

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'	3289	3123	2.59	58.72	0.41	0.58
2	A'	3251	3087	0.17	95.55	0.33	0.50
3	A'	3200	3038	2.61	72.26	0.11	0.19
4	A'	2962	2812	85.39	102.14	0.25	0.40
5	A'	1767	1677	144.88	61.02	0.39	0.56
6	A'	1684	1599	5.29	8.56	0.11	0.20
7	A'	1476	1402	10.27	3.10	0.71	0.83
8	A'	1412	1340	4.65	18.97	0.34	0.51
9	A'	1305	1239	4.28	6.80	0.21	0.34
10	A'	1188	1128	32.25	10.47	0.60	0.75
11	A'	937	890	17.13	0.86	0.05	0.10
12	A'	577	548	4.02	4.92	0.29	0.45
13	A'	320	304	9.85	0.45	0.39	0.56
14	A"	1057	1004	11.17	0.87	0.75	0.86
15	A"	1044	991	10.99	2.20	0.75	0.86
16	A"	1011	960	35.39	1.08	0.75	0.86
17	A"	632	600	9.70	1.51	0.75	0.86
18	A"	172	163	4.24	0.77	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.151	-0.735
C2	0.000	0.721
C3	1.215	1.268
O4	-1.217	-1.314
H5	0.799	-1.292
H6	-0.899	1.311
H7	1.364	2.333
H8	2.092	0.640

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4637	2.4246	1.2131	1.1014	2.1789	3.4218	2.6314
C2	1.4637		1.3326	2.3710	2.1657	1.0758	2.1117	2.0939
C3	2.4246	1.3326		3.5471	2.5936	2.1148	1.0756	1.0786
O4	1.2131	2.3710	3.5471		2.0164	2.6445	4.4679	3.8433
H5	1.1014	2.1657	2.5936	2.0164		3.1084	3.6690	2.3251
H6	2.1789	1.0758	2.1148	2.6445	3.1084		2.4829	3.0659
H7	3.4218	2.1117	1.0756	4.4679	3.6690	2.4829		1.8432
H8	2.6314	2.0939	1.0786	3.8433	2.3251	3.0659	1.8432

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2=FULL/cc-pVTZ

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	120.163	C1	C2	H6	117.369
C2	C1	O4	124.426	C2	C1	H5	114.452
C2	C3	H7	122.172	C2	C3	H8	120.172
C3	C2	H6	122.468	O4	C1	H5	121.122
H7	C3	H8	117.656

	hartrees
Energy at 0K	-191.597102
Energy at 298.15K
HF Energy	-190.829755
Nuclear repulsion energy	105.059403

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'	3299	3132	0.85	47.69	0.55	0.71
2	A'	3241	3077	7.04	120.26	0.24	0.38
3	A'	3209	3046	2.51	54.18	0.13	0.24
4	A'	2996	2845	123.04	162.63	0.28	0.44
5	A'	1765	1676	65.50	11.89	0.53	0.69
6	A'	1688	1602	44.53	38.15	0.18	0.31
7	A'	1460	1386	34.38	6.31	0.72	0.84
8	A'	1453	1379	5.03	9.65	0.17	0.30
9	A'	1323	1256	1.58	13.18	0.33	0.50
10	A'	1080	1025	2.86	3.35	0.75	0.86
11	A'	956	908	56.55	3.11	0.16	0.28
12	A'	687	652	10.80	1.03	0.58	0.73
13	A'	290	276	6.80	2.69	0.45	0.62
14	A"	1059	1005	9.65	4.55	0.75	0.86
15	A"	1047	994	26.84	0.79	0.75	0.86
16	A"	1021	970	13.51	0.62	0.75	0.86
17	A"	583	553	10.18	2.52	0.75	0.86
18	A"	155	147	5.80	0.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.887	-0.283
C2	0.000	0.897
C3	1.325	0.761
O4	-0.493	-1.431
H5	-1.963	-0.067
H6	-0.463	1.869
H7	1.981	1.613
H8	1.755	-0.226

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4758	2.4454	1.2137	1.0977	2.1927	3.4379	2.6426
C2	1.4758		1.3318	2.3794	2.1869	1.0763	2.1068	2.0841
C3	2.4454	1.3318		2.8474	3.3905	2.1031	1.0755	1.0772
O4	1.2137	2.3794	2.8474		2.0052	3.2996	3.9224	2.5504
H5	1.0977	2.1869	3.3905	2.0052		2.4489	4.2873	3.7217
H6	2.1927	1.0763	2.1031	3.2996	2.4489		2.4578	3.0513
H7	3.4379	2.1068	1.0755	3.9224	4.2873	2.4578		1.8531
H8	2.6426	2.0841	1.0772	2.5504	3.7217	3.0513	1.8531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.061	C1	C2	H6	117.601
C2	C1	O4	124.142	C2	C1	H5	115.597
C2	C3	H7	121.765	C2	C3	H8	119.418
C3	C2	H6	121.338	O4	C1	H5	120.261
H7	C3	H8	118.816

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)