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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	-191.414028
Energy at 298.15K
HF Energy	-190.788355
Nuclear repulsion energy	102.249931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3148	6.00
2	A'	3215	3101	1.04
3	A'	3163	3051	4.35
4	A'	2967	2862	68.99
5	A'	1809	1745	191.54
6	A'	1696	1636	5.54
7	A'	1462	1410	7.81
8	A'	1392	1342	3.30
9	A'	1299	1253	2.51
10	A'	1183	1141	33.22
11	A'	925	892	14.11
12	A'	571	551	4.32
13	A'	321	310	11.46
14	A"	1025	988	1.52
15	A"	1013	977	24.85
16	A"	992	957	29.33
17	A"	608	586	10.04
18	A"	161	155	5.45

Atom	x (Å)	y (Å)
C1	-0.153	-0.754
C2	0.000	0.727
C3	1.226	1.290
O4	-1.227	-1.326
H5	0.803	-1.331
H6	-0.920	1.322
H7	1.365	2.375
H8	2.130	0.669

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4888	2.4660	1.2171	1.1169	2.2127	3.4778	2.6900
C2	1.4888		1.3495	2.3921	2.2094	1.0952	2.1400	2.1304
C3	2.4660	1.3495		3.5869	2.6555	2.1463	1.0936	1.0962
O4	1.2171	2.3921	3.5869		2.0301	2.6658	4.5188	3.9051
H5	1.1169	2.2094	2.6555	2.0301		3.1633	3.7487	2.4005
H6	2.2127	1.0952	2.1463	2.6658	3.1633		2.5160	3.1184
H7	3.4778	2.1400	1.0936	4.5188	3.7487	2.5160		1.8692
H8	2.6900	2.1304	1.0962	3.9051	2.4005	3.1184	1.8692

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCD/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	120.570	C1	C2	H6	116.986
C2	C1	O4	123.957	C2	C1	H5	115.229
C2	C3	H7	121.966	C2	C3	H8	120.822
C3	C2	H6	122.444	O4	C1	H5	120.814
H7	C3	H8	117.211

	hartrees
Energy at 0K	-191.410630
Energy at 298.15K
HF Energy	-190.784472
Nuclear repulsion energy	103.747685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3159	2.70
2	A'	3204	3090	10.02
3	A'	3173	3060	4.47
4	A'	2986	2880	107.91
5	A'	1806	1742	110.59
6	A'	1705	1644	26.70
7	A'	1446	1395	32.43
8	A'	1430	1379	1.21
9	A'	1313	1267	1.35
10	A'	1070	1032	3.13
11	A'	943	910	53.28
12	A'	680	656	15.63
13	A'	284	274	6.71
14	A"	1024	987	5.27
15	A"	1012	976	40.91
16	A"	996	961	3.59
17	A"	560	540	10.05
18	A"	128	123	6.28

Atom	x (Å)	y (Å)
C1	-0.898	-0.298
C2	0.000	0.902
C3	1.344	0.784
O4	-0.500	-1.448
H5	-1.992	-0.084
H6	-0.486	1.885
H7	1.994	1.664
H8	1.812	-0.205

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4996	2.4894	1.2170	1.1148	2.2215	3.4945	2.7115
C2	1.4996		1.3488	2.4035	2.2227	1.0958	2.1340	2.1235
C3	2.4894	1.3488		2.8955	3.4466	2.1352	1.0937	1.0944
O4	1.2170	2.4035	2.8955		2.0220	3.3331	3.9880	2.6250
H5	1.1148	2.2227	3.4466	2.0220		2.4782	4.3518	3.8057
H6	2.2215	1.0958	2.1352	3.3331	2.4782		2.4897	3.1060
H7	3.4945	2.1340	1.0937	3.9880	4.3518	2.4897		1.8775
H8	2.7115	2.1235	1.0944	2.6250	3.8057	3.1060	1.8775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.756	C1	C2	H6	116.872
C2	C1	O4	124.120	C2	C1	H5	115.682
C2	C3	H7	121.436	C2	C3	H8	120.360
C3	C2	H6	121.372	O4	C1	H5	120.198
H7	C3	H8	118.204

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)