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	hartrees
Energy at 0K	-269.231158
Energy at 298.15K
HF Energy	-268.857115
Nuclear repulsion energy	194.355452

Atom	x (Å)	y (Å)
C1	-1.093	-1.582
O2	-1.080	-2.797
C3	0.100	-0.742
C4	0.000	0.598
C5	1.121	1.509
C6	0.984	2.839
H7	-2.051	-1.028
H8	1.058	-1.244
H9	-0.991	1.042
H10	2.111	1.071
H11	0.006	3.301
H12	1.840	3.495

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2148	1.4589	2.4389	3.8022	4.8845	1.1062	2.1773	2.6259	4.1598	5.0049	5.8633
O2	1.2148		2.3694	3.5626	4.8357	6.0017	2.0173	2.6423	3.8396	5.0142	6.1934	6.9363
C3	1.4589	2.3694		1.3437	2.4718	3.6883	2.1693	1.0818	2.0905	2.7077	4.0435	4.5803
C4	2.4389	3.5626	1.3437		1.4443	2.4472	2.6174	2.1243	1.0854	2.1631	2.7024	3.4318
C5	3.8022	4.8357	2.4718	1.4443		1.3368	4.0616	2.7539	2.1624	1.0825	2.1097	2.1120
C6	4.8845	6.0017	3.6883	2.4472	1.3368		4.9157	4.0836	2.6698	2.0963	1.0810	1.0788
H7	1.1062	2.0173	2.1693	2.6174	4.0616	4.9157		3.1160	2.3257	4.6610	4.7928	5.9664
H8	2.1773	2.6423	1.0818	2.1243	2.7539	4.0836	3.1160		3.0694	2.5434	4.6646	4.8029
H9	2.6259	3.8396	2.0905	1.0854	2.1624	2.6698	2.3257	3.0694		3.1015	2.4690	3.7458
H10	4.1598	5.0142	2.7077	2.1631	1.0825	2.0963	4.6610	2.5434	3.1015		3.0656	2.4385
H11	5.0049	6.1934	4.0435	2.7024	2.1097	1.0810	4.7928	4.6646	2.4690	3.0656		1.8442
H12	5.8633	6.9363	4.5803	3.4318	2.1120	1.0788	5.9664	4.8029	3.7458	2.4385	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.911	C1	C3	H8	117.180
O2	C1	C3	124.548	O2	C1	H7	120.653
C3	C1	H7	114.798	C3	C4	C5	124.855
C3	C4	H9	118.377	C4	C3	H8	121.909
C4	C5	C6	123.230	C4	C5	H10	117.031
C5	C4	H9	116.768	C5	C6	H11	121.159
C5	C6	H12	121.564	C6	C5	H10	119.739
H11	C6	H12	117.277

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)