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	hartrees
Energy at 0K	-268.529236
Energy at 298.15K
HF Energy	-267.646745
Nuclear repulsion energy	192.556943

Atom	x (Å)	y (Å)
C1	-1.129	-1.583
O2	-1.113	-2.809
C3	0.084	-0.746
C4	0.000	0.606
C5	1.150	1.505
C6	1.034	2.851
H7	-2.093	-1.024
H8	1.043	-1.267
H9	-0.990	1.076
H10	2.140	1.043
H11	0.060	3.341
H12	1.908	3.501

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2269	1.4731	2.4629	3.8377	4.9330	1.1145	2.1950	2.6621	4.1927	5.0649	5.9212
O2	1.2269		2.3852	3.5925	4.8720	6.0538	2.0366	2.6509	3.8872	5.0420	6.2610	6.9958
C3	1.4731	2.3852		1.3551	2.4911	3.7204	2.1950	1.0920	2.1147	2.7256	4.0870	4.6220
C4	2.4629	3.5925	1.3551		1.4595	2.4713	2.6537	2.1447	1.0954	2.1841	2.7351	3.4665
C5	3.8377	4.8720	2.4911	1.4595		1.3505	4.1132	2.7746	2.1823	1.0927	2.1349	2.1345
C6	4.9330	6.0538	3.7204	2.4713	1.3505		4.9801	4.1182	2.6922	2.1192	1.0909	1.0887
H7	1.1145	2.0366	2.1950	2.6537	4.1132	4.9801		3.1463	2.3726	4.7113	4.8674	6.0404
H8	2.1950	2.6509	1.0920	2.1447	2.7746	4.1182	3.1463		3.1023	2.5574	4.7120	4.8457
H9	2.6621	3.8872	2.1147	1.0954	2.1823	2.6922	2.3726	3.1023		3.1300	2.4964	3.7784
H10	4.1927	5.0420	2.7256	2.1841	1.0927	2.1192	4.7113	2.5574	3.1300		3.0996	2.4687
H11	5.0649	6.2610	4.0870	2.7351	2.1349	1.0909	4.8674	4.7120	2.4964	3.0996		1.8550
H12	5.9212	6.9958	4.6220	3.4665	2.1345	1.0887	6.0404	4.8457	3.7784	2.4687	1.8550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.054	C1	C3	H8	116.892
O2	C1	C3	123.855	O2	C1	H7	120.800
C3	C1	H7	115.345	C3	C4	C5	124.470
C3	C4	H9	118.919	C4	C3	H8	122.053
C4	C5	C6	123.108	C4	C5	H10	116.957
C5	C4	H9	116.611	C5	C6	H11	121.599
C5	C6	H12	121.742	C6	C5	H10	119.935
H11	C6	H12	116.659

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCSD(T)/6-31G*

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)/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)