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	hartrees
Energy at 0K	-411.300904
Energy at 298.15K
HF Energy	-409.605849
Nuclear repulsion energy	414.489348

Atom	x (Å)	y (Å)
N1	-1.801	-1.259
C2	-2.095	0.060
N3	-1.268	1.094
C4	0.000	0.700
C5	0.451	-0.622
C6	-0.526	-1.607
N7	1.823	-0.686
C8	2.168	0.580
N9	1.118	1.467
H10	-3.145	0.293
H11	-0.295	-2.660
H12	3.186	0.915
H13	1.158	2.470

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3512	2.4125	2.6609	2.3403	1.3209	3.6687	4.3736	3.9932	2.0530	2.0567	5.4393	4.7597
C2	1.3512		1.3244	2.1907	2.6362	2.2890	3.9884	4.2943	3.5074	1.0752	3.2616	5.3495	4.0482
N3	2.4125	1.3244		1.3274	2.4291	2.8011	3.5666	3.4737	2.4145	2.0408	3.8780	4.4570	2.7884
C4	2.6609	2.1907	1.3274		1.3974	2.3668	2.2902	2.1711	1.3553	3.1709	3.3732	3.1929	2.1145
C5	2.3403	2.6362	2.4291	1.3974		1.3879	1.3732	2.0953	2.1925	3.7107	2.1702	3.1365	3.1715
C6	1.3209	2.2890	2.8011	2.3668	1.3879		2.5236	3.4700	3.4859	3.2351	1.0779	4.4875	4.4110
N7	3.6687	3.9884	3.5666	2.2902	1.3732	2.5236		1.3116	2.2649	5.0633	2.8954	2.1018	3.2249
C8	4.3736	4.2943	3.4737	2.1711	2.0953	3.4700	1.3116		1.3742	5.3201	4.0694	1.0716	2.1428
N9	3.9932	3.5074	2.4145	1.3553	2.1925	3.4859	2.2649	1.3742		4.4212	4.3617	2.1402	1.0039
H10	2.0530	1.0752	2.0408	3.1709	3.7107	3.2351	5.0633	5.3201	4.4212		4.1037	6.3608	4.8218
H11	2.0567	3.2616	3.8780	3.3732	2.1702	1.0779	2.8954	4.0694	4.3617	4.1037		4.9891	5.3314
H12	5.4393	5.3495	4.4570	3.1929	3.1365	4.4875	2.1018	1.0716	2.1402	6.3608	4.9891		2.5556
H13	4.7597	4.0482	2.7884	2.1145	3.1715	4.4110	3.2249	2.1428	1.0039	4.8218	5.3314	2.5556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.752	N1	C2	H10	115.106
N1	C6	C5	119.504	N1	C6	H11	117.684
C2	N1	C6	117.873	C2	N3	C4	111.408
N3	C2	H10	116.142	N3	C4	C5	126.100
N3	C4	N9	128.320	C4	C5	C6	116.363
C4	C5	N7	111.503	C4	N9	C8	105.384
C4	N9	H13	126.702	C5	C4	N9	105.579
C5	C6	H11	122.812	C5	N7	C8	102.577
C6	C5	N7	132.134	N7	C8	N9	114.957
N7	C8	H12	123.435	C8	N9	H13	127.914
N9	C8	H12	121.609

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2=FULL/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 C5H4N4 (purine)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)