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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	-191.785680
Energy at 298.15K
HF Energy	-191.567865
Nuclear repulsion energy	102.999942

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'	3257	3257	9.05	65.63	0.56	0.72
2	A'	3204	3204	2.74	101.61	0.34	0.50
3	A'	3162	3162	7.54	73.09	0.14	0.24
4	A'	2915	2915	113.03	109.20	0.29	0.45
5	A'	1772	1772	200.82	60.38	0.42	0.59
6	A'	1684	1684	3.13	17.44	0.15	0.27
7	A'	1475	1475	10.72	6.27	0.57	0.73
8	A'	1407	1407	6.16	19.63	0.42	0.59
9	A'	1311	1311	3.30	8.43	0.24	0.39
10	A'	1183	1183	34.91	12.01	0.53	0.70
11	A'	932	932	23.69	1.01	0.06	0.11
12	A'	574	574	5.46	5.66	0.34	0.50
13	A'	322	322	9.75	0.80	0.35	0.52
14	A"	1039	1039	11.43	1.65	0.75	0.86
15	A"	1022	1022	15.00	3.52	0.75	0.86
16	A"	983	983	41.33	1.07	0.75	0.86
17	A"	610	610	11.52	2.65	0.75	0.86
18	A"	170	170	3.87	1.29	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.148	-0.748
C2	0.000	0.719
C3	1.209	1.290
O4	-1.213	-1.326
H5	0.808	-1.313
H6	-0.917	1.300
H7	1.340	2.365
H8	2.113	0.688

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4745	2.4484	1.2117	1.1108	2.1872	3.4502	2.6782
C2	1.4745		1.3369	2.3779	2.1867	1.0851	2.1223	2.1127
C3	2.4484	1.3369		3.5650	2.6332	2.1256	1.0828	1.0857
O4	1.2117	2.3779	3.5650		2.0214	2.6426	4.4879	3.8880
H5	1.1108	2.1867	2.6332	2.0214		3.1305	3.7157	2.3883
H6	2.1872	1.0851	2.1256	2.6426	3.1305		2.4954	3.0903
H7	3.4502	2.1223	1.0828	4.4879	3.7157	2.4954		1.8460
H8	2.6782	2.1127	1.0857	3.8880	2.3883	3.0903	1.8460

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP=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	121.041	C1	C2	H6	116.586
C2	C1	O4	124.266	C2	C1	H5	114.792
C2	C3	H7	122.233	C2	C3	H8	121.060
C3	C2	H6	122.373	O4	C1	H5	120.942
H7	C3	H8	116.707

	hartrees
Energy at 0K	-191.783260
Energy at 298.15K
HF Energy	-191.565280
Nuclear repulsion energy	104.572142

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'	3270	3270	4.39	54.71	0.65	0.79
2	A'	3193	3193	13.45	130.22	0.25	0.40
3	A'	3172	3172	7.30	49.21	0.19	0.32
4	A'	2945	2945	160.85	176.18	0.32	0.48
5	A'	1774	1774	88.19	10.70	0.64	0.78
6	A'	1673	1673	68.50	42.75	0.21	0.35
7	A'	1454	1454	44.74	8.08	0.57	0.72
8	A'	1443	1443	1.01	9.70	0.33	0.50
9	A'	1328	1328	2.75	15.83	0.36	0.53
10	A'	1084	1084	5.22	4.47	0.68	0.81
11	A'	939	939	61.04	3.76	0.18	0.31
12	A'	690	690	10.36	0.95	0.68	0.81
13	A'	292	292	6.99	3.34	0.46	0.63
14	A"	1034	1034	6.55	7.94	0.75	0.86
15	A"	1029	1029	33.72	0.13	0.75	0.86
16	A"	994	994	18.22	1.13	0.75	0.86
17	A"	564	564	11.73	4.45	0.75	0.86
18	A"	183	183	7.35	0.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.888	-0.291
C2	0.000	0.899
C3	1.331	0.772
O4	-0.497	-1.438
H5	-1.975	-0.073
H6	-0.476	1.875
H7	1.990	1.631
H8	1.781	-0.213

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4850	2.4605	1.2129	1.1078	2.2045	3.4610	2.6706
C2	1.4850		1.3366	2.3898	2.2009	1.0858	2.1202	2.1000
C3	2.4605	1.3366		2.8681	3.4115	2.1168	1.0828	1.0839
O4	1.2129	2.3898	2.8681		2.0124	3.3135	3.9504	2.5860
H5	1.1078	2.2009	3.4115	2.0124		2.4573	4.3151	3.7582
H6	2.2045	1.0858	2.1168	3.3135	2.4573		2.4782	3.0753
H7	3.4610	2.1202	1.0828	3.9504	4.3151	2.4782		1.8567
H8	2.6706	2.1000	1.0839	2.5860	3.7582	3.0753	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.301	C1	C2	H6	117.228
C2	C1	O4	124.399	C2	C1	H5	115.403
C2	C3	H7	122.055	C2	C3	H8	120.002
C3	C2	H6	121.471	O4	C1	H5	120.198
H7	C3	H8	117.943

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)