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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	-191.425350
Energy at 298.15K
HF Energy	-190.788672
Nuclear repulsion energy	102.094131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3255	6.19
2	A'	3208	3208	1.09
3	A'	3153	3153	5.04
4	A'	2945	2945	77.09
5	A'	1764	1764	221.06
6	A'	1676	1676	8.09
7	A'	1456	1456	7.75
8	A'	1384	1384	3.03
9	A'	1296	1296	2.21
10	A'	1179	1179	36.50
11	A'	919	919	14.97
12	A'	567	567	3.87
13	A'	319	319	10.85
14	A"	1028	1028	12.83
15	A"	1018	1018	3.80
16	A"	986	986	39.04
17	A"	607	607	8.76
18	A"	158	158	5.03

Atom	x (Å)	y (Å)
C1	-0.154	-0.752
C2	0.000	0.729
C3	1.231	1.288
O4	-1.232	-1.328
H5	0.804	-1.326
H6	-0.917	1.326
H7	1.375	2.371
H8	2.131	0.663

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4886	2.4656	1.2221	1.1176	2.2132	3.4776	2.6878
C2	1.4886		1.3521	2.3977	2.2069	1.0945	2.1424	2.1322
C3	2.4656	1.3521		3.5931	2.6488	2.1490	1.0931	1.0959
O4	1.2221	2.3977	3.5931		2.0361	2.6725	4.5260	3.9082
H5	1.1176	2.2069	2.6488	2.0361		3.1619	3.7416	2.3911
H6	2.2132	1.0945	2.1490	2.6725	3.1619		2.5201	3.1200
H7	3.4776	2.1424	1.0931	4.5260	3.7416	2.5201		1.8684
H8	2.6878	2.1322	1.0959	3.9082	2.3911	3.1200	1.8684

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD/daug-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	120.370	C1	C2	H6	117.098
C2	C1	O4	124.093	C2	C1	H5	114.994
C2	C3	H7	122.007	C2	C3	H8	120.796
C3	C2	H6	122.533	O4	C1	H5	120.914
H7	C3	H8	117.197

	hartrees
Energy at 0K	-191.422109
Energy at 298.15K
HF Energy	-190.784697
Nuclear repulsion energy	103.615007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3266	2.76
2	A'	3194	3194	10.58
3	A'	3162	3162	5.28
4	A'	2967	2967	118.93
5	A'	1758	1758	104.98
6	A'	1678	1678	49.30
7	A'	1439	1439	34.03
8	A'	1419	1419	1.77
9	A'	1308	1308	2.26
10	A'	1063	1063	2.97
11	A'	939	939	55.67
12	A'	675	675	13.83
13	A'	283	283	6.60
14	A"	1030	1030	10.64
15	A"	1011	1011	34.38
16	A"	1004	1004	3.13
17	A"	559	559	9.74
18	A"	144	144	6.49

Atom	x (Å)	y (Å)
C1	-0.899	-0.293
C2	0.000	0.906
C3	1.346	0.778
O4	-0.502	-1.449
H5	-1.993	-0.075
H6	-0.482	1.889
H7	2.003	1.652
H8	1.805	-0.215

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4985	2.4875	1.2228	1.1151	2.2218	3.4936	2.7053
C2	1.4985		1.3518	2.4078	2.2210	1.0954	2.1374	2.1247
C3	2.4875	1.3518		2.8939	3.4459	2.1389	1.0932	1.0945
O4	1.2228	2.4078	2.8939		2.0280	3.3387	3.9862	2.6159
H5	1.1151	2.2210	3.4459	2.0280		2.4780	4.3529	3.8004
H6	2.2218	1.0954	2.1389	3.3387	2.4780		2.4962	3.1079
H7	3.4936	2.1374	1.0932	3.9862	4.3529	2.4962		1.8776
H8	2.7053	2.1247	1.0945	2.6159	3.8004	3.1079	1.8776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.470	C1	C2	H6	117.015
C2	C1	O4	124.144	C2	C1	H5	115.601
C2	C3	H7	121.544	C2	C3	H8	120.214
C3	C2	H6	121.515	O4	C1	H5	120.256
H7	C3	H8	118.242

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD/daug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)