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	hartrees
Energy at 0K	-268.689269
Energy at 298.15K
HF Energy	-267.678870
Nuclear repulsion energy	193.757287

Atom	x (Å)	y (Å)
C1	-1.111	-1.588
O2	-1.097	-2.796
C3	0.098	-0.742
C4	0.000	0.596
C5	1.137	1.512
C6	1.003	2.843
H7	-2.067	-1.027
H8	1.055	-1.253
H9	-0.989	1.051
H10	2.126	1.063
H11	0.025	3.312
H12	1.862	3.501

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2084	1.4747	2.4502	3.8285	4.9091	1.1086	2.1910	2.6419	4.1830	5.0298	5.8939
O2	1.2084		2.3760	3.5653	4.8524	6.0174	2.0181	2.6476	3.8489	5.0272	6.2104	6.9580
C3	1.4747	2.3760		1.3419	2.4818	3.6977	2.1827	1.0850	2.0968	2.7148	4.0548	4.5958
C4	2.4502	3.5653	1.3419		1.4596	2.4605	2.6275	2.1289	1.0887	2.1762	2.7160	3.4508
C5	3.8285	4.8524	2.4818	1.4596		1.3381	4.0870	2.7659	2.1752	1.0860	2.1160	2.1178
C6	4.9091	6.0174	3.6977	2.4605	1.3381		4.9391	4.0963	2.6793	2.1049	1.0845	1.0825
H7	1.1086	2.0181	2.1827	2.6275	4.0870	4.9391		3.1295	2.3404	4.6838	4.8164	5.9947
H8	2.1910	2.6476	1.0850	2.1289	2.7659	4.0963	3.1295		3.0800	2.5512	4.6798	4.8224
H9	2.6419	3.8489	2.0968	1.0887	2.1752	2.6793	2.3404	3.0800		3.1147	2.4779	3.7595
H10	4.1830	5.0272	2.7148	2.1762	1.0860	2.1049	4.6838	2.5512	3.1147		3.0778	2.4529
H11	5.0298	6.2104	4.0548	2.7160	2.1160	1.0845	4.8164	4.6798	2.4779	3.0778		1.8470
H12	5.8939	6.9580	4.5958	3.4508	2.1178	1.0825	5.9947	4.8224	3.7595	2.4529	1.8470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.826	C1	C3	H8	116.915
O2	C1	C3	124.333	O2	C1	H7	121.084
C3	C1	H7	114.582	C3	C4	C5	124.673
C3	C4	H9	118.872	C4	C3	H8	122.260
C4	C5	C6	123.099	C4	C5	H10	116.732
C5	C4	H9	116.455	C5	C6	H11	121.369
C5	C6	H12	121.710	C6	C5	H10	120.169
H11	C6	H12	116.921

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCSD/6-31G(2df,p)

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: CCSD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)