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	hartrees
Energy at 0K	-268.804580
Energy at 298.15K
HF Energy	-267.749021
Nuclear repulsion energy	194.010982

Atom	x (Å)	y (Å)
C1	-1.111	-1.583
O2	-1.100	-2.791
C3	0.097	-0.741
C4	0.000	0.596
C5	1.138	1.507
C6	1.005	2.837
H7	-2.064	-1.024
H8	1.053	-1.249
H9	-0.987	1.049
H10	2.125	1.060
H11	0.028	3.302
H12	1.865	3.491

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2086	1.4720	2.4455	3.8215	4.9005	1.1053	2.1897	2.6341	4.1778	5.0160	5.8823
O2	1.2086		2.3734	3.5612	4.8458	6.0093	2.0138	2.6482	3.8415	5.0228	6.1970	6.9469
C3	1.4720	2.3734		1.3410	2.4778	3.6923	2.1799	1.0824	2.0929	2.7125	4.0445	4.5872
C4	2.4455	3.5612	1.3410		1.4578	2.4565	2.6239	2.1244	1.0860	2.1751	2.7066	3.4440
C5	3.8215	4.8458	2.4778	1.4578		1.3372	4.0817	2.7572	2.1743	1.0833	2.1112	2.1134
C6	4.9005	6.0093	3.6923	2.4565	1.3372		4.9326	4.0867	2.6776	2.1009	1.0824	1.0803
H7	1.1053	2.0138	2.1799	2.6239	4.0817	4.9326		3.1258	2.3355	4.6790	4.8054	5.9855
H8	2.1897	2.6482	1.0824	2.1244	2.7572	4.0867	3.1258		3.0728	2.5455	4.6655	4.8093
H9	2.6341	3.8415	2.0929	1.0860	2.1743	2.6776	2.3355	3.0728		3.1122	2.4718	3.7553
H10	4.1778	5.0228	2.7125	2.1751	1.0833	2.1009	4.6790	2.5455	3.1122		3.0705	2.4453
H11	5.0160	6.1970	4.0445	2.7066	2.1112	1.0824	4.8054	4.6655	2.4718	3.0705		1.8471
H12	5.8823	6.9469	4.5872	3.4440	2.1134	1.0803	5.9855	4.8093	3.7553	2.4453	1.8471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.696	C1	C3	H8	117.193
O2	C1	C3	124.310	O2	C1	H7	120.919
C3	C1	H7	114.771	C3	C4	C5	124.517
C3	C4	H9	118.783	C4	C3	H8	122.111
C4	C5	C6	122.958	C4	C5	H10	116.960
C5	C4	H9	116.700	C5	C6	H11	121.152
C5	C6	H12	121.540	C6	C5	H10	120.082
H11	C6	H12	117.307

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: CCSD/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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)