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	hartrees
Energy at 0K	-268.855883
Energy at 298.15K
HF Energy	-267.747355
Nuclear repulsion energy	193.465437

Atom	x (Å)	y (Å)
C1	-1.106	-1.587
O2	-1.095	-2.803
C3	0.101	-0.746
C4	0.000	0.600
C5	1.135	1.511
C6	0.996	2.849
H7	-2.061	-1.025
H8	1.061	-1.251
H9	-0.991	1.049
H10	2.125	1.067
H11	0.014	3.308
H12	1.856	3.507

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2165	1.4713	2.4505	3.8239	4.9087	1.1079	2.1936	2.6381	4.1816	5.0215	5.8925
O2	1.2165		2.3799	3.5749	4.8569	6.0266	2.0236	2.6572	3.8534	5.0349	6.2112	6.9662
C3	1.4713	2.3799		1.3493	2.4827	3.7044	2.1802	1.0852	2.1009	2.7173	4.0549	4.6007
C4	2.4505	3.5749	1.3493		1.4558	2.4599	2.6246	2.1335	1.0882	2.1759	2.7084	3.4491
C5	3.8239	4.8569	2.4827	1.4558		1.3447	4.0804	2.7632	2.1762	1.0850	2.1178	2.1220
C6	4.9087	6.0266	3.7044	2.4599	1.3447		4.9352	4.1003	2.6816	2.1091	1.0843	1.0825
H7	1.1079	2.0236	2.1802	2.6246	4.0804	4.9352		3.1309	2.3336	4.6801	4.8046	5.9902
H8	2.1936	2.6572	1.0852	2.1335	2.7632	4.1003	3.1309		3.0826	2.5505	4.6778	4.8239
H9	2.6381	3.8534	2.1009	1.0882	2.1762	2.6816	2.3336	3.0826		3.1165	2.4730	3.7615
H10	4.1816	5.0349	2.7173	2.1759	1.0850	2.1091	4.6801	2.5505	3.1165		3.0786	2.4548
H11	5.0215	6.2112	4.0549	2.7084	2.1178	1.0843	4.8046	4.6778	2.4730	3.0786		1.8522
H12	5.8925	6.9662	4.6007	3.4491	2.1220	1.0825	5.9902	4.8239	3.7615	2.4548	1.8522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.567	C1	C3	H8	117.399
O2	C1	C3	124.340	O2	C1	H7	120.985
C3	C1	H7	114.675	C3	C4	C5	124.470
C3	C4	H9	118.663	C4	C3	H8	122.035
C4	C5	C6	122.839	C4	C5	H10	117.076
C5	C4	H9	116.867	C5	C6	H11	120.988
C5	C6	H12	121.534	C6	C5	H10	120.085
H11	C6	H12	117.478

All results from a given calculation for C₅H₆O (Pentadienal)

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

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)