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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	-191.446059
Energy at 298.15K
HF Energy	-190.786408
Nuclear repulsion energy	101.795547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3238	3117
2	A'	3188	3068
3	A'	3135	3017
4	A'	2922	2812
5	A'	1724	1660
6	A'	1644	1582
7	A'	1439	1386
8	A'	1366	1315
9	A'	1279	1231
10	A'	1165	1122
11	A'	911	877
12	A'	561	540
13	A'	314	303
14	A"	999	962
15	A"	986	950
16	A"	961	925
17	A"	596	574
18	A"	161	155

Atom	x (Å)	y (Å)
C1	-0.155	-0.751
C2	0.000	0.729
C3	1.237	1.290
O4	-1.238	-1.330
H5	0.805	-1.329
H6	-0.919	1.329
H7	1.383	2.376
H8	2.137	0.660

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4890	2.4711	1.2276	1.1202	2.2162	3.4849	2.6921
C2	1.4890		1.3585	2.4030	2.2099	1.0974	2.1500	2.1385
C3	2.4711	1.3585		3.6045	2.6541	2.1571	1.0956	1.0985
O4	1.2276	2.4030	3.6045		2.0426	2.6782	4.5389	3.9181
H5	1.1202	2.2099	2.6541	2.0426		3.1679	3.7493	2.3937
H6	2.2162	1.0974	2.1571	2.6782	3.1679		2.5288	3.1290
H7	3.4849	2.1500	1.0956	4.5389	3.7493	2.5288		1.8746
H8	2.6921	2.1385	1.0985	3.9181	2.3937	3.1290	1.8746

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: CCSD(T)/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	120.344	C1	C2	H6	117.131
C2	C1	O4	124.113	C2	C1	H5	115.040
C2	C3	H7	121.978	C2	C3	H8	120.637
C3	C2	H6	122.525	O4	C1	H5	120.847
H7	C3	H8	117.385

	hartrees
Energy at 0K	-191.442871
Energy at 298.15K
HF Energy	-190.782498
Nuclear repulsion energy	103.319662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3250	3128
2	A'	3175	3056
3	A'	3145	3027
4	A'	2948	2838
5	A'	1721	1656
6	A'	1644	1582
7	A'	1424	1371
8	A'	1404	1351
9	A'	1291	1243
10	A'	1052	1013
11	A'	930	895
12	A'	666	641
13	A'	279	268
14	A"	995	958
15	A"	988	951
16	A"	964	928
17	A"	545	524
18	A"	142	136

Atom	x (Å)	y (Å)
C1	-0.902	-0.290
C2	0.000	0.908
C3	1.352	0.776
O4	-0.505	-1.452
H5	-1.998	-0.071
H6	-0.480	1.895
H7	2.012	1.651
H8	1.807	-0.222

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4994	2.4936	1.2283	1.1175	2.2257	3.5013	2.7099
C2	1.4994		1.3582	2.4129	2.2251	1.0981	2.1448	2.1306
C3	2.4936	1.3582		2.9003	3.4556	2.1464	1.0956	1.0968
O4	1.2283	2.4129	2.9003		2.0341	3.3473	3.9949	2.6183
H5	1.1175	2.2251	3.4556	2.0341		2.4845	4.3643	3.8079
H6	2.2257	1.0981	2.1464	3.3473	2.4845		2.5038	3.1161
H7	3.5013	2.1448	1.0956	3.9949	4.3643	2.5038		1.8836
H8	2.7099	2.1306	1.0968	2.6183	3.8079	3.1161	1.8836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.455	C1	C2	H6	117.090
C2	C1	O4	124.103	C2	C1	H5	115.716
C2	C3	H7	121.510	C2	C3	H8	120.046
C3	C2	H6	121.455	O4	C1	H5	120.180
H7	C3	H8	118.444

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)