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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	-191.379660
Energy at 298.15K
HF Energy	-190.758732
Nuclear repulsion energy	102.390529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3250	3250
2	A'	3198	3198
3	A'	3158	3158
4	A'	2928	2928
5	A'	1777	1777
6	A'	1682	1682
7	A'	1478	1478
8	A'	1412	1412
9	A'	1311	1311
10	A'	1193	1193
11	A'	936	936
12	A'	572	572
13	A'	319	319
14	A"	1015	1015
15	A"	1000	1000
16	A"	956	956
17	A"	594	594
18	A"	159	159

Atom	x (Å)	y (Å)
C1	-0.146	-0.750
C2	0.000	0.721
C3	1.219	1.292
O4	-1.226	-1.328
H5	0.811	-1.321
H6	-0.921	1.305
H7	1.354	2.372
H8	2.127	0.688

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4786	2.4564	1.2249	1.1139	2.1967	3.4640	2.6893
C2	1.4786		1.3458	2.3878	2.1973	1.0904	2.1352	2.1271
C3	2.4564	1.3458		3.5835	2.6451	2.1395	1.0883	1.0912
O4	1.2249	2.3878	3.5835		2.0366	2.6507	4.5107	3.9119
H5	1.1139	2.1973	2.6451	2.0366		3.1457	3.7331	2.4014
H6	2.1967	1.0904	2.1395	2.6507	3.1457		2.5126	3.1097
H7	3.4640	2.1352	1.0883	4.5107	3.7331	2.5126		1.8536
H8	2.6893	2.1271	1.0912	3.9119	2.4014	3.1097	1.8536

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD(T)=FULL/6-31G*

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	120.775	C1	C2	H6	116.722
C2	C1	O4	123.799	C2	C1	H5	115.170
C2	C3	H7	122.253	C2	C3	H8	121.223
C3	C2	H6	122.503	O4	C1	H5	121.031
H7	C3	H8	116.525

	hartrees
Energy at 0K	-191.377569
Energy at 298.15K
HF Energy	-190.756156
Nuclear repulsion energy	104.039320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3261	3261
2	A'	3183	3183
3	A'	3166	3166
4	A'	2953	2953
5	A'	1773	1773
6	A'	1679	1679
7	A'	1459	1459
8	A'	1448	1448
9	A'	1325	1325
10	A'	1084	1084
11	A'	950	950
12	A'	684	684
13	A'	295	295
14	A"	1011	1011
15	A"	1003	1003
16	A"	960	960
17	A"	556	556
18	A"	169	169

Atom	x (Å)	y (Å)
C1	-0.897	-0.282
C2	0.000	0.906
C3	1.338	0.762
O4	-0.497	-1.441
H5	-1.987	-0.065
H6	-0.472	1.890
H7	2.011	1.617
H8	1.779	-0.234

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4883	2.4665	1.2259	1.1114	2.2127	3.4733	2.6766
C2	1.4883		1.3456	2.3987	2.2115	1.0915	2.1335	2.1132
C3	2.4665	1.3456		2.8668	3.4261	2.1330	1.0886	1.0894
O4	1.2259	2.3987	2.8668		2.0278	3.3306	3.9551	2.5764
H5	1.1114	2.2115	3.4261	2.0278		2.4728	4.3378	3.7700
H6	2.2127	1.0915	2.1330	3.3306	2.4728		2.4989	3.0954
H7	3.4733	2.1335	1.0886	3.9551	4.3378	2.4989		1.8657
H8	2.6766	2.1132	1.0894	2.5764	3.7700	3.0954	1.8657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.913	C1	C2	H6	117.291
C2	C1	O4	123.913	C2	C1	H5	115.810
C2	C3	H7	122.081	C2	C3	H8	120.046
C3	C2	H6	121.796	O4	C1	H5	120.277
H7	C3	H8	117.874

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD(T)=FULL/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)