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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	-191.754999
Energy at 298.15K
HF Energy	-191.550276
Nuclear repulsion energy	102.532051

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	3144	4.24	65.74	0.53	0.69
2	A'	3213	3092	1.14	100.14	0.27	0.43
3	A'	3165	3046	4.43	90.09	0.08	0.15
4	A'	2929	2818	84.59	113.64	0.26	0.42
5	A'	1738	1673	235.00	101.55	0.35	0.51
6	A'	1668	1606	5.20	28.36	0.07	0.14
7	A'	1450	1395	10.19	6.28	0.47	0.64
8	A'	1377	1325	5.08	22.71	0.27	0.43
9	A'	1294	1245	3.17	11.01	0.14	0.25
10	A'	1176	1132	37.82	12.27	0.64	0.78
11	A'	923	888	17.48	1.68	0.00	0.00
12	A'	569	547	4.43	6.61	0.17	0.29
13	A'	321	309	10.59	1.08	0.32	0.48
14	A"	1026	988	11.04	0.66	0.75	0.86
15	A"	1017	979	9.53	1.91	0.75	0.86
16	A"	1003	965	36.36	2.74	0.75	0.86
17	A"	615	592	10.35	0.72	0.75	0.86
18	A"	168	162	4.60	0.48	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.150	-0.746
C2	0.000	0.722
C3	1.222	1.286
O4	-1.225	-1.326
H5	0.807	-1.318
H6	-0.917	1.314
H7	1.360	2.367
H8	2.121	0.667

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4761	2.4519	1.2208	1.1154	2.1983	3.4596	2.6750
C2	1.4761		1.3454	2.3863	2.1943	1.0913	2.1337	2.1218
C3	2.4519	1.3454		3.5785	2.6369	2.1386	1.0893	1.0919
O4	1.2208	2.3863	3.5785		2.0321	2.6579	4.5070	3.8943
H5	1.1154	2.1943	2.6369	2.0321		3.1467	3.7258	2.3804
H6	2.1983	1.0913	2.1386	2.6579	3.1467		2.5082	3.1061
H7	3.4596	2.1337	1.0893	4.5070	3.7258	2.5082		1.8621
H8	2.6750	2.1218	1.0919	3.8943	2.3804	3.1061	1.8621

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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	120.617	C1	C2	H6	117.003
C2	C1	O4	124.191	C2	C1	H5	115.006
C2	C3	H7	122.070	C2	C3	H8	120.691
C3	C2	H6	122.380	O4	C1	H5	120.803
H7	C3	H8	117.239

	hartrees
Energy at 0K	-191.751429
Energy at 298.15K
HF Energy	-191.546559
Nuclear repulsion energy	104.011682

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'	3279	3156	1.48	54.58	0.62	0.76
2	A'	3200	3080	10.56	129.07	0.21	0.35
3	A'	3173	3054	4.33	70.69	0.10	0.18
4	A'	2955	2843	128.37	182.15	0.28	0.44
5	A'	1742	1676	93.62	16.02	0.68	0.81
6	A'	1661	1599	78.60	73.05	0.15	0.25
7	A'	1434	1380	40.74	6.75	0.55	0.71
8	A'	1415	1362	1.06	11.12	0.10	0.18
9	A'	1309	1259	2.56	20.91	0.26	0.42
10	A'	1066	1025	3.39	3.30	0.72	0.84
11	A'	941	905	59.47	7.23	0.07	0.14
12	A'	678	652	12.71	0.78	0.75	0.86
13	A'	283	272	6.96	3.44	0.33	0.50
14	A"	1027	988	2.80	4.00	0.75	0.86
15	A"	1021	983	46.44	1.13	0.75	0.86
16	A"	1006	968	0.09	0.68	0.75	0.86
17	A"	559	537	10.49	0.89	0.75	0.86
18	A"	152	146	6.36	0.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.893	-0.290
C2	0.000	0.899
C3	1.340	0.779
O4	-0.501	-1.447
H5	-1.983	-0.070
H6	-0.482	1.878
H7	1.990	1.653
H8	1.800	-0.209

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4869	2.4753	1.2214	1.1129	2.2073	3.4766	2.6938
C2	1.4869		1.3449	2.3990	2.2074	1.0919	2.1284	2.1137
C3	2.4753	1.3449		2.8888	3.4299	2.1277	1.0892	1.0905
O4	1.2214	2.3990	2.8888		2.0236	3.3258	3.9770	2.6129
H5	1.1129	2.2074	3.4299	2.0236		2.4596	4.3311	3.7860
H6	2.2073	1.0919	2.1277	3.3258	2.4596		2.4829	3.0930
H7	3.4766	2.1284	1.0892	3.9770	4.3311	2.4829		1.8716
H8	2.6938	2.1137	1.0905	2.6129	3.7860	3.0930	1.8716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.796	C1	C2	H6	116.901
C2	C1	O4	124.404	C2	C1	H5	115.470
C2	C3	H7	121.595	C2	C3	H8	120.068
C3	C2	H6	121.302	O4	C1	H5	120.126
H7	C3	H8	118.336

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)