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	hartrees
Energy at 0K	-268.592265
Energy at 298.15K
HF Energy	-267.669963
Nuclear repulsion energy	191.639852

Atom	x (Å)	y (Å)
C1	-1.129	-1.599
O2	-1.117	-2.821
C3	0.090	-0.753
C4	0.000	0.608
C5	1.152	1.516
C6	1.030	2.870
H7	-2.094	-1.022
H8	1.060	-1.271
H9	-1.000	1.073
H10	2.152	1.055
H11	0.042	3.353
H12	1.910	3.525

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2222	1.4840	2.4783	3.8611	4.9631	1.1247	2.2134	2.6751	4.2197	5.0881	5.9571
O2	1.2222		2.3947	3.6058	4.8950	6.0825	2.0477	2.6722	3.8959	5.0703	6.2815	7.0307
C3	1.4840	2.3947		1.3633	2.5053	3.7428	2.2011	1.0996	2.1268	2.7419	4.1057	4.6485
C4	2.4783	3.6058	1.3633		1.4676	2.4861	2.6533	2.1571	1.1032	2.1977	2.7455	3.4870
C5	3.8611	4.8950	2.5053	1.4676		1.3593	4.1209	2.7890	2.1976	1.1004	2.1457	2.1466
C6	4.9631	6.0825	3.7428	2.4861	1.3593		4.9907	4.1414	2.7111	2.1334	1.0992	1.0970
H7	1.1247	2.0477	2.2011	2.6533	4.1209	4.9907		3.1642	2.3634	4.7266	4.8683	6.0586
H8	2.2134	2.6722	1.0996	2.1571	2.7890	4.1414	3.1642		3.1209	2.5698	4.7345	4.8705
H9	2.6751	3.8959	2.1268	1.1032	2.1976	2.7111	2.3634	3.1209		3.1517	2.5065	3.8053
H10	4.2197	5.0703	2.7419	2.1977	1.1004	2.1334	4.7266	2.5698	3.1517		3.1187	2.4810
H11	5.0881	6.2815	4.1057	2.7455	2.1457	1.0992	4.8683	4.7345	2.5065	3.1187		1.8759
H12	5.9571	7.0307	4.6485	3.4870	2.1466	1.0970	6.0586	4.8705	3.8053	2.4810	1.8759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.956	C1	C3	H8	117.116
O2	C1	C3	124.186	O2	C1	H7	121.444
C3	C1	H7	114.370	C3	C4	C5	124.460
C3	C4	H9	118.770	C4	C3	H8	121.928
C4	C5	C6	123.096	C4	C5	H10	116.973
C5	C4	H9	116.770	C5	C6	H11	121.204
C5	C6	H12	121.459	C6	C5	H10	119.932
H11	C6	H12	117.337

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCSD(T)/cc-pVDZ

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(T)/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)