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	hartrees
Energy at 0K	-410.998955
Energy at 298.15K
HF Energy	-409.508873
Nuclear repulsion energy	413.664119

Atom	x (Å)	y (Å)
N1	-1.810	-1.255
C2	-2.094	0.065
N3	-1.269	1.098
C4	0.000	0.700
C5	0.449	-0.621
C6	-0.537	-1.604
N7	1.832	-0.687
C8	2.174	0.569
N9	1.124	1.463
H10	-3.148	0.303
H11	-0.310	-2.664
H12	3.198	0.904
H13	1.168	2.466

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3510	2.4148	2.6643	2.3466	1.3197	3.6855	4.3818	3.9996	2.0545	2.0571	5.4531	4.7660
C2	1.3510		1.3218	2.1879	2.6343	2.2830	3.9969	4.2975	3.5082	1.0809	3.2603	5.3576	4.0499
N3	2.4148	1.3218		1.3296	2.4303	2.7996	3.5773	3.4829	2.4201	2.0409	3.8819	4.4706	2.7943
C4	2.6643	2.1879	1.3296		1.3952	2.3660	2.2974	2.1779	1.3585	3.1733	3.3780	3.2042	2.1173
C5	2.3466	2.6343	2.4303	1.3952		1.3929	1.3838	2.0954	2.1906	3.7146	2.1796	3.1429	3.1694
C6	1.3197	2.2830	2.7996	2.3660	1.3929		2.5401	3.4748	3.4884	3.2338	1.0834	4.4987	4.4130
N7	3.6855	3.9969	3.5773	2.2974	1.3838	2.5401		1.3021	2.2637	5.0774	2.9149	2.0966	3.2220
C8	4.3818	4.2975	3.4829	2.1779	2.0954	3.4748	1.3021		1.3791	5.3290	4.0775	1.0770	2.1469
N9	3.9996	3.5082	2.4201	1.3585	2.1906	3.4884	2.2637	1.3791		4.4269	4.3692	2.1482	1.0037
H10	2.0545	1.0809	2.0409	3.1733	3.7146	3.2338	5.0774	5.3290	4.4269		4.1057	6.3744	4.8278
H11	2.0571	3.2603	3.8819	3.3780	2.1796	1.0834	2.9149	4.0775	4.3692	4.1057		5.0034	5.3386
H12	5.4531	5.3576	4.4706	3.2042	3.1429	4.4987	2.0966	1.0770	2.1482	6.3744	5.0034		2.5615
H13	4.7660	4.0499	2.7943	2.1173	3.1694	4.4130	3.2220	2.1469	1.0037	4.8278	5.3386	2.5615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.229	N1	C2	H10	114.844
N1	C6	C5	119.755	N1	C6	H11	117.406
C2	N1	C6	117.472	C2	N3	C4	111.211
N3	C2	H10	115.927	N3	C4	C5	126.211
N3	C4	N9	128.391	C4	C5	C6	116.122
C4	C5	N7	111.521	C4	N9	C8	105.407
C4	N9	H13	126.706	C5	C4	N9	105.398
C5	C6	H11	122.839	C5	N7	C8	102.512
C6	C5	N7	132.357	N7	C8	N9	115.162
N7	C8	H12	123.322	C8	N9	H13	127.887
N9	C8	H12	121.516

All results from a given calculation for C₅H₄N₄ (purine)

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

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)