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	hartrees
Energy at 0K	-268.658933
Energy at 298.15K
HF Energy	-267.683743
Nuclear repulsion energy	191.642864

Atom	x (Å)	y (Å)
C1	-1.131	-1.590
O2	-1.125	-2.819
C3	0.090	-0.753
C4	0.000	0.609
C5	1.157	1.511
C6	1.037	2.866
H7	-2.097	-1.024
H8	1.056	-1.273
H9	-0.997	1.075
H10	2.152	1.047
H11	0.052	3.349
H12	1.918	3.517

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2286	1.4803	2.4730	3.8540	4.9562	1.1196	2.2099	2.6685	4.2118	5.0788	5.9481
O2	1.2286		2.3965	3.6076	4.8944	6.0825	2.0412	2.6732	3.8958	5.0684	6.2789	7.0286
C3	1.4803	2.3965		1.3648	2.5030	3.7413	2.2032	1.0973	2.1266	2.7379	4.1018	4.6449
C4	2.4730	3.6076	1.3648		1.4670	2.4844	2.6575	2.1579	1.1009	2.1966	2.7403	3.4835
C5	3.8540	4.8944	2.5030	1.4670		1.3604	4.1245	2.7860	2.1979	1.0983	2.1438	2.1454
C6	4.9562	6.0825	3.7413	2.4844	1.3604		4.9956	4.1394	2.7110	2.1334	1.0967	1.0947
H7	1.1196	2.0412	2.2032	2.6575	4.1245	4.9956		3.1626	2.3692	4.7271	4.8722	6.0610
H8	2.2099	2.6732	1.0973	2.1579	2.7860	4.1394	3.1626		3.1191	2.5664	4.7294	4.8670
H9	2.6685	3.8958	2.1266	1.1009	2.1979	2.7110	2.3692	3.1191		3.1499	2.5045	3.8029
H10	4.2118	5.0684	2.7379	2.1966	1.0983	2.1334	4.7271	2.5664	3.1499		3.1154	2.4808
H11	5.0788	6.2789	4.1018	2.7403	2.1438	1.0967	4.8722	4.7294	2.5045	3.1154		1.8728
H12	5.9481	7.0286	4.6449	3.4835	2.1454	1.0947	6.0610	4.8670	3.8029	2.4808	1.8728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.682	C1	C3	H8	117.264
O2	C1	C3	124.159	O2	C1	H7	120.684
C3	C1	H7	115.157	C3	C4	C5	124.190
C3	C4	H9	118.807	C4	C3	H8	122.054
C4	C5	C6	122.922	C4	C5	H10	117.071
C5	C4	H9	117.003	C5	C6	H11	121.125
C5	C6	H12	121.444	C6	C5	H10	120.007
H11	C6	H12	117.431

All results from a given calculation for C₅H₆O (Pentadienal)

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

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)