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	hartrees
Energy at 0K	-411.543786
Energy at 298.15K
HF Energy	-411.543786
Nuclear repulsion energy	413.324000

Atom	x (Å)	y (Å)
N1	-1.810	-1.253
C2	-2.100	0.065
N3	-1.268	1.096
C4	0.000	0.702
C5	0.452	-0.624
C6	-0.536	-1.608
N7	1.830	-0.685
C8	2.177	0.572
N9	1.124	1.464
H10	-3.157	0.303
H11	-0.309	-2.670
H12	3.204	0.905
H13	1.167	2.471

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3496	2.4112	2.6650	2.3487	1.3232	3.6847	4.3856	3.9999	2.0580	2.0641	5.4596	4.7685
C2	1.3496		1.3246	2.1944	2.6434	2.2898	4.0007	4.3070	3.5147	1.0838	3.2689	5.3702	4.0574
N3	2.4112	1.3246		1.3282	2.4331	2.8012	3.5740	3.4855	2.4210	2.0483	3.8864	4.4769	2.7969
C4	2.6650	2.1944	1.3282		1.4014	2.3710	2.2965	2.1813	1.3583	3.1822	3.3865	3.2107	2.1193
C5	2.3487	2.6434	2.4331	1.4014		1.3939	1.3791	2.0989	2.1939	3.7265	2.1832	3.1484	3.1769
C6	1.3232	2.2898	2.8012	2.3710	1.3939		2.5392	3.4797	3.4917	3.2438	1.0864	4.5056	4.4200
N7	3.6847	4.0007	3.5740	2.2965	1.3791	2.5392		1.3037	2.2623	5.0841	2.9185	2.1017	3.2254
C8	4.3856	4.3070	3.4855	2.1813	2.0989	3.4797	1.3037		1.3806	5.3412	4.0856	1.0798	2.1519
N9	3.9999	3.5147	2.4210	1.3583	2.1939	3.4917	2.2623	1.3806		4.4361	4.3760	2.1539	1.0080
H10	2.0580	1.0838	2.0483	3.1822	3.7265	3.2438	5.0841	5.3412	4.4361		4.1169	6.3898	4.8372
H11	2.0641	3.2689	3.8864	3.3865	2.1832	1.0864	2.9185	4.0856	4.3760	4.1169		5.0128	5.3493
H12	5.4596	5.3702	4.4769	3.2107	3.1484	4.5056	2.1017	1.0798	2.1539	6.3898	5.0128		2.5699
H13	4.7685	4.0574	2.7969	2.1193	3.1769	4.4200	3.2254	2.1519	1.0080	4.8372	5.3493	2.5699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.752	N1	C2	H10	115.072
N1	C6	C5	119.606	N1	C6	H11	117.544
C2	N1	C6	117.901	C2	N3	C4	111.622
N3	C2	H10	116.176	N3	C4	C5	126.080
N3	C4	N9	128.619	C4	C5	C6	116.039
C4	C5	N7	111.362	C4	N9	C8	105.576
C4	N9	H13	126.551	C5	C4	N9	105.301
C5	C6	H11	122.850	C5	N7	C8	102.918
C6	C5	N7	132.599	N7	C8	N9	114.843
N7	C8	H12	123.443	C8	N9	H13	127.873
N9	C8	H12	121.714

Number	Element	Mulliken
1	N	-0.221
2	C	0.056
3	N	-0.282
4	C	0.094
5	C	0.291
6	C	-0.245
7	N	-0.346
8	C	0.230
9	N	-0.417
10	H	0.158
11	H	0.175
12	H	0.175
13	H	0.332

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HSEh1PBE/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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	x	y	z	Total
	2.276	3.030	0.000	3.790
CHELPG
AIM
ESP

	x	y	z
x	16.097	1.318	0.000
y	1.318	12.871	0.000
z	0.000	0.000	6.417

<r²>	253.574
(<r²>)^1/2	15.924

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)