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	hartrees
Energy at 0K	-411.013733
Energy at 298.15K
HF Energy	-409.508201
Nuclear repulsion energy	413.034720

Atom	x (Å)	y (Å)
N1	-1.815	-1.256
C2	-2.096	0.067
N3	-1.270	1.102
C4	0.000	0.700
C5	0.450	-0.622
C6	-0.539	-1.604
N7	1.836	-0.690
C8	2.178	0.567
N9	1.125	1.464
H10	-3.151	0.306
H11	-0.312	-2.665
H12	3.202	0.903
H13	1.169	2.468

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3522	2.4206	2.6686	2.3522	1.3232	3.6945	4.3898	4.0057	2.0548	2.0599	5.4617	4.7717
C2	1.3522		1.3247	2.1894	2.6374	2.2841	4.0035	4.3029	3.5110	1.0815	3.2621	5.3630	4.0522
N3	2.4206	1.3247		1.3318	2.4356	2.8037	3.5853	3.4888	2.4220	2.0426	3.8866	4.4758	2.7945
C4	2.6686	2.1894	1.3318		1.3970	2.3667	2.3025	2.1819	1.3601	3.1751	3.3791	3.2081	2.1189
C5	2.3522	2.6374	2.4356	1.3970		1.3936	1.3872	2.0979	2.1931	3.7183	2.1798	3.1461	3.1725
C6	1.3232	2.2841	2.8037	2.3667	1.3936		2.5445	3.4781	3.4907	3.2358	1.0840	4.5030	4.4156
N7	3.6945	4.0035	3.5853	2.3025	1.3872	2.5445		1.3030	2.2682	5.0846	2.9177	2.0982	3.2272
C8	4.3898	4.3029	3.4888	2.1819	2.0979	3.4781	1.3030		1.3829	5.3348	4.0800	1.0773	2.1517
N9	4.0057	3.5110	2.4220	1.3601	2.1931	3.4907	2.2682	1.3829		4.4298	4.3718	2.1511	1.0044
H10	2.0548	1.0815	2.0426	3.1751	3.7183	3.2358	5.0846	5.3348	4.4298		4.1084	6.3802	4.8299
H11	2.0599	3.2621	3.8866	3.3791	2.1798	1.0840	2.9177	4.0800	4.3718	4.1084		5.0073	5.3416
H12	5.4617	5.3630	4.4758	3.2081	3.1461	4.5030	2.0982	1.0773	2.1511	6.3802	5.0073		2.5657
H13	4.7717	4.0522	2.7945	2.1189	3.1725	4.4156	3.2272	2.1517	1.0044	4.8299	5.3416	2.5657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.445	N1	C2	H10	114.740
N1	C6	C5	119.928	N1	C6	H11	117.331
C2	N1	C6	117.241	C2	N3	C4	111.008
N3	C2	H10	115.816	N3	C4	C5	126.368
N3	C4	N9	128.246	C4	C5	C6	116.010
C4	C5	N7	111.578	C4	N9	C8	105.395
C4	N9	H13	126.653	C5	C4	N9	105.386
C5	C6	H11	122.742	C5	N7	C8	102.443
C6	C5	N7	132.412	N7	C8	N9	115.198
N7	C8	H12	123.361	C8	N9	H13	127.952
N9	C8	H12	121.441

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)