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	hartrees
Energy at 0K	-268.789551
Energy at 298.15K
HF Energy	-267.745967
Nuclear repulsion energy	194.162245

Atom	x (Å)	y (Å)
C1	-1.117	-1.580
O2	-1.105	-2.783
C3	0.093	-0.741
C4	0.000	0.596
C5	1.142	1.502
C6	1.016	2.832
H7	-2.073	-1.023
H8	1.048	-1.253
H9	-0.987	1.052
H10	2.128	1.050
H11	0.041	3.304
H12	1.880	3.482

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2040	1.4726	2.4452	3.8211	4.9003	1.1059	2.1898	2.6348	4.1765	5.0188	5.8822
O2	1.2040		2.3683	3.5552	4.8391	6.0028	2.0089	2.6419	3.8374	5.0145	6.1942	6.9400
C3	1.4726	2.3683		1.3394	2.4760	3.6900	2.1844	1.0837	2.0928	2.7102	4.0446	4.5849
C4	2.4452	3.5552	1.3394		1.4581	2.4565	2.6300	2.1248	1.0873	2.1756	2.7084	3.4445
C5	3.8211	4.8391	2.4760	1.4581		1.3356	4.0881	2.7567	2.1758	1.0846	2.1110	2.1126
C6	4.9003	6.0028	3.6900	2.4565	1.3356		4.9402	4.0849	2.6797	2.1002	1.0831	1.0809
H7	1.1059	2.0089	2.1844	2.6300	4.0881	4.9402		3.1295	2.3422	4.6842	4.8157	5.9934
H8	2.1898	2.6419	1.0837	2.1248	2.7567	4.0849	3.1295		3.0746	2.5432	4.6663	4.8070
H9	2.6348	3.8374	2.0928	1.0873	2.1758	2.6797	2.3422	3.0746		3.1144	2.4752	3.7580
H10	4.1765	5.0145	2.7102	2.1756	1.0846	2.1002	4.6842	2.5432	3.1144		3.0712	2.4443
H11	5.0188	6.1942	4.0446	2.7084	2.1110	1.0831	4.8157	4.6663	2.4752	3.0712		1.8474
H12	5.8822	6.9400	4.5849	3.4445	2.1126	1.0809	5.9934	4.8070	3.7580	2.4443	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.744	C1	C3	H8	117.069
O2	C1	C3	124.154	O2	C1	H7	120.782
C3	C1	H7	115.064	C3	C4	C5	124.468
C3	C4	H9	118.811	C4	C3	H8	122.187
C4	C5	C6	123.059	C4	C5	H10	116.896
C5	C4	H9	116.721	C5	C6	H11	121.211
C5	C6	H12	121.552	C6	C5	H10	120.046
H11	C6	H12	117.237

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCD/6-311+G(3df,2p)

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: CCD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)