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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	-191.846867
Energy at 298.15K
HF Energy	-191.596333
Nuclear repulsion energy	103.340874

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'	3255	3112	4.41	64.42	0.49	0.66
2	A'	3209	3067	1.06	100.32	0.32	0.49
3	A'	3164	3024	4.70	79.57	0.11	0.19
4	A'	2915	2786	93.57	107.75	0.27	0.42
5	A'	1764	1686	205.25	66.51	0.40	0.57
6	A'	1680	1605	2.75	22.53	0.15	0.26
7	A'	1468	1403	10.26	5.43	0.61	0.75
8	A'	1402	1340	5.99	20.62	0.35	0.51
9	A'	1307	1250	3.22	8.82	0.21	0.35
10	A'	1181	1129	37.27	12.30	0.58	0.73
11	A'	931	890	20.48	1.01	0.05	0.10
12	A'	575	549	4.52	5.68	0.29	0.45
13	A'	322	308	10.04	0.87	0.38	0.55
14	A"	1047	1001	11.12	0.74	0.75	0.86
15	A"	1037	991	5.76	3.21	0.75	0.86
16	A"	1008	964	40.21	1.28	0.75	0.86
17	A"	622	595	9.78	1.59	0.75	0.86
18	A"	172	164	4.32	1.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.149	-0.741
C2	0.000	0.719
C3	1.209	1.280
O4	-1.213	-1.320
H5	0.805	-1.301
H6	-0.909	1.303
H7	1.347	2.349
H8	2.099	0.666

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4683	2.4347	1.2109	1.1058	2.1807	3.4334	2.6528
C2	1.4683		1.3323	2.3729	2.1744	1.0798	2.1142	2.1001
C3	2.4347	1.3323		3.5528	2.6116	2.1175	1.0783	1.0813
O4	1.2109	2.3729	3.5528		2.0176	2.6407	4.4738	3.8622
H5	1.1058	2.1744	2.6116	2.0176		3.1167	3.6897	2.3548
H6	2.1807	1.0798	2.1175	2.6407	3.1167		2.4863	3.0746
H7	3.4334	2.1142	1.0783	4.4738	3.6897	2.4863		1.8432
H8	2.6528	2.1001	1.0813	3.8622	2.3548	3.0746	1.8432

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP=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	120.692	C1	C2	H6	116.880
C2	C1	O4	124.390	C2	C1	H5	114.554
C2	C3	H7	122.223	C2	C3	H8	120.590
C3	C2	H6	122.428	O4	C1	H5	121.056
H7	C3	H8	117.187

	hartrees
Energy at 0K	-191.843586
Energy at 298.15K
HF Energy	-191.592895
Nuclear repulsion energy	104.855700

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'	3266	3122	1.68	53.38	0.60	0.75
2	A'	3197	3055	9.94	129.61	0.24	0.38
3	A'	3173	3033	4.74	56.71	0.14	0.24
4	A'	2943	2813	137.74	173.50	0.29	0.45
5	A'	1767	1689	85.85	11.72	0.65	0.79
6	A'	1670	1596	68.30	49.66	0.19	0.32
7	A'	1451	1387	43.49	7.14	0.63	0.78
8	A'	1440	1376	0.71	10.15	0.21	0.34
9	A'	1324	1266	2.70	16.85	0.33	0.49
10	A'	1080	1032	3.96	4.09	0.71	0.83
11	A'	940	899	61.37	4.16	0.16	0.27
12	A'	687	657	11.14	0.87	0.70	0.82
13	A'	289	276	6.87	3.31	0.43	0.61
14	A"	1048	1002	5.62	6.10	0.75	0.86
15	A"	1037	992	34.39	0.59	0.75	0.86
16	A"	1021	976	8.91	0.50	0.75	0.86
17	A"	569	544	9.88	2.69	0.75	0.86
18	A"	161	154	6.31	0.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.885	-0.290
C2	0.000	0.895
C3	1.326	0.775
O4	-0.494	-1.437
H5	-1.966	-0.072
H6	-0.477	1.865
H7	1.975	1.636
H8	1.777	-0.206

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4796	2.4548	1.2117	1.1028	2.1933	3.4488	2.6635
C2	1.4796		1.3318	2.3843	2.1909	1.0804	2.1097	2.0906
C3	2.4548	1.3318		2.8651	3.3996	2.1070	1.0783	1.0798
O4	1.2117	2.3843	2.8651		2.0079	3.3019	3.9427	2.5834
H5	1.1028	2.1909	3.3996	2.0079		2.4425	4.2955	3.7455
H6	2.1933	1.0804	2.1070	3.3019	2.4425		2.4630	3.0609
H7	3.4488	2.1097	1.0783	3.9427	4.2955	2.4630		1.8531
H8	2.6635	2.0906	1.0798	2.5834	3.7455	3.0609	1.8531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.571	C1	C2	H6	117.050
C2	C1	O4	124.428	C2	C1	H5	115.300
C2	C3	H7	121.825	C2	C3	H8	119.840
C3	C2	H6	121.378	O4	C1	H5	120.271
H7	C3	H8	118.335

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)