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	hartrees
Energy at 0K	-268.643275
Energy at 298.15K
HF Energy	-267.683297
Nuclear repulsion energy	191.473551

Atom	x (Å)	y (Å)
C1	-1.133	-1.592
O2	-1.126	-2.821
C3	0.089	-0.754
C4	0.000	0.609
C5	1.158	1.512
C6	1.039	2.869
H7	-2.099	-1.025
H8	1.056	-1.274
H9	-0.998	1.076
H10	2.155	1.048
H11	0.053	3.351
H12	1.920	3.520

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2294	1.4819	2.4756	3.8581	4.9610	1.1204	2.2120	2.6714	4.2163	5.0834	5.9538
O2	1.2294		2.3980	3.6105	4.8985	6.0875	2.0431	2.6745	3.8995	5.0727	6.2840	7.0344
C3	1.4819	2.3980		1.3660	2.5055	3.7447	2.2055	1.0983	2.1286	2.7409	4.1052	4.6490
C4	2.4756	3.6105	1.3660		1.4685	2.4866	2.6608	2.1598	1.1019	2.1989	2.7425	3.4866
C5	3.8581	4.8985	2.5055	1.4685		1.3615	4.1293	2.7886	2.2000	1.0993	2.1456	2.1471
C6	4.9610	6.0875	3.7447	2.4866	1.3615		5.0010	4.1431	2.7132	2.1353	1.0977	1.0956
H7	1.1204	2.0431	2.2055	2.6608	4.1293	5.0010		3.1656	2.3725	4.7325	4.8771	6.0673
H8	2.2120	2.6745	1.0983	2.1598	2.7886	4.1431	3.1656		3.1219	2.5693	4.7334	4.8714
H9	2.6714	3.8995	2.1286	1.1019	2.2000	2.7132	2.3725	3.1219		3.1530	2.5062	3.8060
H10	4.2163	5.0727	2.7409	2.1989	1.0993	2.1353	4.7325	2.5693	3.1530		3.1180	2.4827
H11	5.0834	6.2840	4.1052	2.7425	2.1456	1.0977	4.8771	4.7334	2.5062	3.1180		1.8746
H12	5.9538	7.0344	4.6490	3.4866	2.1471	1.0956	6.0673	4.8714	3.8060	2.4827	1.8746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.698	C1	C3	H8	117.254
O2	C1	C3	124.103	O2	C1	H7	120.719
C3	C1	H7	115.178	C3	C4	C5	124.196
C3	C4	H9	118.809	C4	C3	H8	122.049
C4	C5	C6	122.909	C4	C5	H10	117.083
C5	C4	H9	116.994	C5	C6	H11	121.122
C5	C6	H12	121.431	C6	C5	H10	120.008
H11	C6	H12	117.447

All results from a given calculation for C₅H₆O (Pentadienal)

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

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)