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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	-191.578089
Energy at 298.15K
HF Energy	-190.835954
Nuclear repulsion energy	103.104694

Atom	x (Å)	y (Å)
C1	-0.151	-0.745
C2	0.000	0.724
C3	1.215	1.279
O4	-1.217	-1.319
H5	0.799	-1.311
H6	-0.910	1.310
H7	1.357	2.350
H8	2.105	0.660

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4769	2.4416	1.2109	1.1055	2.1912	3.4432	2.6578
C2	1.4769		1.3356	2.3782	2.1864	1.0823	2.1181	2.1060
C3	2.4416	1.3356		3.5586	2.6231	2.1248	1.0810	1.0839
O4	1.2109	2.3782	3.5586		2.0159	2.6476	4.4823	3.8671
H5	1.1055	2.1864	2.6231	2.0159		3.1292	3.7039	2.3649
H6	2.1912	1.0823	2.1248	2.6476	3.1292		2.4937	3.0840
H7	3.4432	2.1181	1.0810	4.4823	3.7039	2.4937		1.8483
H8	2.6578	2.1060	1.0839	3.8671	2.3649	3.0840	1.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.402	C1	C2	H6	116.950
C2	C1	O4	124.161	C2	C1	H5	114.937
C2	C3	H7	122.088	C2	C3	H8	120.665
C3	C2	H6	122.648	O4	C1	H5	120.902
H7	C3	H8	117.247

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: QCISD/aug-cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-191.574731
Energy at 298.15K
HF Energy	-190.831897
Nuclear repulsion energy	104.637271

Atom	x (Å)	y (Å)
C1	-0.890	-0.293
C2	0.000	0.899
C3	1.329	0.775
O4	-0.493	-1.438
H5	-1.972	-0.081
H6	-0.478	1.870
H7	1.978	1.640
H8	1.783	-0.208

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4874	2.4631	1.2117	1.1029	2.2021	3.4585	2.6746
C2	1.4874		1.3351	2.3881	2.2025	1.0830	2.1122	2.0985
C3	2.4631	1.3351		2.8669	3.4111	2.1137	1.0811	1.0824
O4	1.2117	2.3881	2.8669		2.0071	3.3082	3.9472	2.5877
H5	1.1029	2.2025	3.4111	2.0071		2.4578	4.3090	3.7578
H6	2.2021	1.0830	2.1137	3.3082	2.4578		2.4670	3.0712
H7	3.4585	2.1122	1.0811	3.9472	4.3090	2.4670		1.8579
H8	2.6746	2.0985	1.0824	2.5877	3.7578	3.0712	1.8579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.445	C1	C2	H6	117.027
C2	C1	O4	124.130	C2	C1	H5	115.686
C2	C3	H7	121.546	C2	C3	H8	120.101
C3	C2	H6	121.528	O4	C1	H5	120.185
H7	C3	H8	118.353

All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)