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	hartrees
Energy at 0K	-411.164560
Energy at 298.15K
HF Energy	-409.603934
Nuclear repulsion energy	412.829323

Atom	x (Å)	y (Å)
N1	-1.809	-1.262
C2	-2.101	0.062
N3	-1.272	1.100
C4	0.000	0.704
C5	0.453	-0.625
C6	-0.530	-1.613
N7	1.831	-0.690
C8	2.175	0.580
N9	1.123	1.471
H10	-3.155	0.296
H11	-0.300	-2.671
H12	3.197	0.917
H13	1.164	2.476

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3558	2.4224	2.6714	2.3502	1.3257	3.6845	4.3893	4.0083	2.0592	2.0639	5.4594	4.7764
C2	1.3558		1.3289	2.1973	2.6455	2.2966	4.0036	4.3078	3.5191	1.0792	3.2727	5.3670	4.0612
N3	2.4224	1.3289		1.3324	2.4401	2.8132	3.5823	3.4862	2.4239	2.0472	3.8941	4.4729	2.7980
C4	2.6714	2.1973	1.3324		1.4042	2.3772	2.3010	2.1786	1.3603	3.1810	3.3880	3.2042	2.1206
C5	2.3502	2.6455	2.4401	1.4042		1.3946	1.3791	2.1017	2.2006	3.7240	2.1801	3.1472	3.1819
C6	1.3257	2.2966	2.8132	2.3772	1.3946		2.5357	3.4832	3.4999	3.2457	1.0821	4.5051	4.4270
N7	3.6845	4.0036	3.5823	2.3010	1.3791	2.5357		1.3159	2.2739	5.0824	2.9098	2.1088	3.2357
C8	4.3893	4.3078	3.4862	2.1786	2.1017	3.4832	1.3159		1.3784	5.3375	4.0863	1.0759	2.1489
N9	4.0083	3.5191	2.4239	1.3603	2.2006	3.4999	2.2739	1.3784		4.4364	4.3797	2.1467	1.0061
H10	2.0592	1.0792	2.0472	3.1810	3.7240	3.2457	5.0824	5.3375	4.4364		4.1172	6.3821	4.8379
H11	2.0639	3.2727	3.8941	3.3880	2.1801	1.0821	2.9098	4.0863	4.3797	4.1172		5.0102	5.3515
H12	5.4594	5.3670	4.4729	3.2042	3.1472	4.5051	2.1088	1.0759	2.1467	6.3821	5.0102		2.5624
H13	4.7764	4.0612	2.7980	2.1206	3.1819	4.4270	3.2357	2.1489	1.0061	4.8379	5.3515	2.5624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.925	N1	C2	H10	115.013
N1	C6	C5	119.500	N1	C6	H11	117.649
C2	N1	C6	117.834	C2	N3	C4	111.306
N3	C2	H10	116.062	N3	C4	C5	126.145
N3	C4	N9	128.357	C4	C5	C6	116.290
C4	C5	N7	111.528	C4	N9	C8	105.402
C4	N9	H13	126.663	C5	C4	N9	105.498
C5	C6	H11	122.851	C5	N7	C8	102.472
C6	C5	N7	132.182	N7	C8	N9	115.100
N7	C8	H12	123.379	C8	N9	H13	127.935
N9	C8	H12	121.521

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2/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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)