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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	-191.463691
Energy at 298.15K
HF Energy	-190.802460
Nuclear repulsion energy	102.797699

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'	3286	3112	5.71	58.78	0.58	0.73
2	A'	3227	3056	1.35	95.32	0.31	0.47
3	A'	3183	3015	3.68	70.02	0.14	0.24
4	A'	2950	2794	101.86	106.72	0.27	0.43
5	A'	1767	1674	130.71	50.47	0.42	0.59
6	A'	1679	1590	5.37	5.59	0.15	0.26
7	A'	1478	1399	11.42	4.16	0.64	0.78
8	A'	1410	1335	4.06	16.29	0.42	0.60
9	A'	1311	1241	4.12	6.43	0.24	0.39
10	A'	1190	1127	29.22	10.43	0.55	0.71
11	A'	938	889	21.79	0.91	0.06	0.11
12	A'	576	545	4.97	4.95	0.34	0.51
13	A'	322	305	9.29	0.38	0.33	0.50
14	A"	1035	980	9.14	2.35	0.75	0.86
15	A"	1015	961	24.25	2.23	0.75	0.86
16	A"	959	908	38.86	0.64	0.75	0.86
17	A"	604	572	12.41	2.72	0.75	0.86
18	A"	165	156	3.72	1.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.150	-0.747
C2	0.000	0.721
C3	1.218	1.285
O4	-1.221	-1.323
H5	0.805	-1.315
H6	-0.914	1.309
H7	1.355	2.360
H8	2.116	0.673

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4759	2.4491	1.2162	1.1111	2.1935	3.4521	2.6737
C2	1.4759		1.3417	2.3810	2.1899	1.0866	2.1262	2.1163
C3	2.4491	1.3417		3.5702	2.6327	2.1317	1.0839	1.0867
O4	1.2162	2.3810	3.5702		2.0258	2.6498	4.4942	3.8880
H5	1.1111	2.1899	2.6327	2.0258		3.1372	3.7163	2.3815
H6	2.1935	1.0866	2.1317	2.6498	3.1372		2.5003	3.0957
H7	3.4521	2.1262	1.0839	4.4942	3.7163	2.5003		1.8507
H8	2.6737	2.1163	1.0867	3.8880	2.3815	3.0957	1.8507

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: MP2=FULL/6-311G*

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	120.657	C1	C2	H6	116.926
C2	C1	O4	124.087	C2	C1	H5	114.946
C2	C3	H7	122.100	C2	C3	H8	120.901
C3	C2	H6	122.418	O4	C1	H5	120.967
H7	C3	H8	116.998

	hartrees
Energy at 0K	-191.461336
Energy at 298.15K
HF Energy	-190.799891
Nuclear repulsion energy	104.414188

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	3124	2.48	50.29	0.65	0.79
2	A'	3219	3049	10.06	115.54	0.26	0.41
3	A'	3192	3023	3.09	52.51	0.17	0.29
4	A'	2983	2826	142.98	168.03	0.30	0.47
5	A'	1766	1673	64.12	10.77	0.50	0.67
6	A'	1682	1593	41.70	29.90	0.22	0.36
7	A'	1457	1380	39.25	6.53	0.57	0.73
8	A'	1447	1370	1.39	10.09	0.35	0.52
9	A'	1325	1255	1.66	11.99	0.37	0.54
10	A'	1084	1026	4.54	3.71	0.73	0.84
11	A'	950	900	55.94	2.79	0.18	0.30
12	A'	690	653	9.65	1.24	0.56	0.72
13	A'	295	280	6.84	2.70	0.48	0.65
14	A"	1028	973	2.33	5.08	0.75	0.86
15	A"	1023	969	38.57	1.88	0.75	0.86
16	A"	964	913	22.68	0.98	0.75	0.86
17	A"	563	533	12.78	4.58	0.75	0.86
18	A"	168	159	6.88	0.49	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.893	-0.286
C2	0.000	0.903
C3	1.334	0.765
O4	-0.497	-1.437
H5	-1.979	-0.071
H6	-0.468	1.884
H7	1.998	1.621
H8	1.775	-0.227

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4868	2.4622	1.2169	1.1078	2.2110	3.4635	2.6683
C2	1.4868		1.3411	2.3918	2.2059	1.0871	2.1236	2.1038
C3	2.4622	1.3411		2.8634	3.4171	2.1214	1.0838	1.0851
O4	1.2169	2.3918	2.8634		2.0159	3.3207	3.9468	2.5739
H5	1.1078	2.2059	3.4171	2.0159		2.4706	4.3227	3.7575
H6	2.2110	1.0871	2.1214	3.3207	2.4706		2.4807	3.0799
H7	3.4635	2.1236	1.0838	3.9468	4.3227	2.4807		1.8612
H8	2.6683	2.1038	1.0851	2.5739	3.7575	3.0799	1.8612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.998	C1	C2	H6	117.577
C2	C1	O4	124.112	C2	C1	H5	115.699
C2	C3	H7	121.907	C2	C3	H8	119.880
C3	C2	H6	121.425	O4	C1	H5	120.189
H7	C3	H8	118.213

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)