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	hartrees
Energy at 0K	-411.151647
Energy at 298.15K
HF Energy	-409.606784
Nuclear repulsion energy	414.089766

Atom	x (Å)	y (Å)
N1	-1.807	-1.255
C2	-2.094	0.064
N3	-1.268	1.095
C4	0.000	0.699
C5	0.449	-0.619
C6	-0.536	-1.603
N7	1.830	-0.684
C8	2.173	0.570
N9	1.123	1.463
H10	-3.146	0.301
H11	-0.308	-2.660
H12	3.196	0.902
H13	1.167	2.464

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3500	2.4104	2.6615	2.3435	1.3185	3.6816	4.3789	3.9962	2.0528	2.0547	5.4482	4.7612
C2	1.3500		1.3204	2.1883	2.6331	2.2826	3.9948	4.2974	3.5078	1.0784	3.2577	5.3559	4.0483
N3	2.4104	1.3204		1.3287	2.4261	2.7958	3.5726	3.4814	2.4193	2.0386	3.8757	4.4683	2.7934
C4	2.6615	2.1883	1.3287		1.3928	2.3640	2.2938	2.1771	1.3578	3.1713	3.3734	3.2022	2.1152
C5	2.3435	2.6331	2.4261	1.3928		1.3917	1.3829	2.0953	2.1886	3.7108	2.1765	3.1406	3.1655
C6	1.3185	2.2826	2.7958	2.3640	1.3917		2.5379	3.4732	3.4859	3.2315	1.0809	4.4947	4.4088
N7	3.6816	3.9948	3.5726	2.2938	1.3829	2.5379		1.3005	2.2603	5.0727	2.9114	2.0934	3.2167
C8	4.3789	4.2974	3.4814	2.1771	2.0953	3.4732	1.3005		1.3785	5.3263	4.0735	1.0751	2.1442
N9	3.9962	3.5078	2.4193	1.3578	2.1886	3.4859	2.2603	1.3785		4.4242	4.3642	2.1474	1.0017
H10	2.0528	1.0784	2.0386	3.1713	3.7108	3.2315	5.0727	5.3263	4.4242		4.1017	6.3705	4.8246
H11	2.0547	3.2577	3.8757	3.3734	2.1765	1.0809	2.9114	4.0735	4.3642	4.1017		4.9970	5.3317
H12	5.4482	5.3559	4.4683	3.2022	3.1406	4.4947	2.0934	1.0751	2.1474	6.3705	4.9970		2.5602
H13	4.7612	4.0483	2.7934	2.1152	3.1655	4.4088	3.2167	2.1442	1.0017	4.8246	5.3317	2.5602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.015	N1	C2	H10	114.960
N1	C6	C5	119.672	N1	C6	H11	117.476
C2	N1	C6	117.607	C2	N3	C4	111.391
N3	C2	H10	116.025	N3	C4	C5	126.106
N3	C4	N9	128.458	C4	C5	C6	116.208
C4	C5	N7	111.466	C4	N9	C8	105.428
C4	N9	H13	126.730	C5	C4	N9	105.435
C5	C6	H11	122.851	C5	N7	C8	102.631
C6	C5	N7	132.325	N7	C8	N9	115.039
N7	C8	H12	123.303	C8	N9	H13	127.842
N9	C8	H12	121.657

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)