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	hartrees
Energy at 0K	-411.816563
Energy at 298.15K	-411.824248
HF Energy	-411.816563
Nuclear repulsion energy	411.275680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3543	62.64
2	A'	3182	3140	0.84
3	A'	3114	3074	15.28
4	A'	3100	3059	18.02
5	A'	1596	1576	61.70
6	A'	1563	1543	68.31
7	A'	1466	1447	20.86
8	A'	1441	1422	1.11
9	A'	1389	1371	38.74
10	A'	1369	1352	19.36
11	A'	1331	1313	38.64
12	A'	1278	1261	46.90
13	A'	1257	1240	8.21
14	A'	1244	1228	44.57
15	A'	1172	1157	5.28
16	A'	1104	1090	6.16
17	A'	1045	1032	18.64
18	A'	927	915	0.94
19	A'	890	878	11.61
20	A'	792	781	11.03
21	A'	650	641	0.33
22	A'	561	554	2.87
23	A'	436	430	11.67
24	A"	956	943	0.22
25	A"	906	894	10.39
26	A"	837	827	6.78
27	A"	786	776	9.99
28	A"	647	639	5.61
29	A"	604	597	21.27
30	A"	509	502	83.80
31	A"	397	392	2.19
32	A"	232	229	0.74
33	A"	217	214	4.03

Atom	x (Å)	y (Å)
N1	-1.840	-1.243
C2	-2.127	0.072
N3	-1.266	1.103
C4	0.000	0.703
C5	0.450	-0.642
C6	-0.552	-1.612
N7	1.839	-0.689
C8	2.211	0.569
N9	1.151	1.461
H10	-3.183	0.331
H11	-0.327	-2.677
H12	3.237	0.917
H13	1.197	2.469

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3463	2.4156	2.6781	2.3673	1.3397	3.7201	4.4383	4.0321	2.0698	2.0842	5.5170	4.7962
C2	1.3463		1.3431	2.2184	2.6735	2.3056	4.0380	4.3667	3.5599	1.0878	3.2858	5.4296	4.0978
N3	2.4156	1.3431		1.3280	2.4470	2.8072	3.5851	3.5184	2.4434	2.0667	3.8950	4.5066	2.8163
C4	2.6781	2.2184	1.3280		1.4174	2.3791	2.3062	2.2154	1.3782	3.2049	3.3955	3.2436	2.1337
C5	2.3673	2.6735	2.4470	1.4174		1.3943	1.3899	2.1376	2.2164	3.7609	2.1787	3.1931	3.1991
C6	1.3397	2.3056	2.8072	2.3791	1.3943		2.5623	3.5201	3.5128	3.2710	1.0888	4.5547	4.4396
N7	3.7201	4.0380	3.5851	2.3062	1.3899	2.5623		1.3124	2.2576	5.1247	2.9397	2.1293	3.2231
C8	4.4383	4.3667	3.5184	2.2154	2.1376	3.5201	1.3124		1.3857	5.4000	4.1209	1.0825	2.1541
N9	4.0321	3.5599	2.4434	1.3782	2.2164	3.5128	2.2576	1.3857		4.4790	4.3940	2.1555	1.0092
H10	2.0698	1.0878	2.0667	3.2049	3.7609	3.2710	5.1247	5.4000	4.4790		4.1482	6.4465	4.8739
H11	2.0842	3.2858	3.8950	3.3955	2.1787	1.0888	2.9397	4.1209	4.3940	4.1482		5.0613	5.3670
H12	5.5170	5.4296	4.5066	3.2436	3.1931	4.5547	2.1293	1.0825	2.1555	6.4465	5.0613		2.5633
H13	4.7962	4.0978	2.8163	2.1337	3.1991	4.4396	3.2231	2.1541	1.0092	4.8739	5.3670	2.5633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.047	N1	C2	H10	115.737
N1	C6	C5	119.987	N1	C6	H11	117.893
C2	N1	C6	118.047	C2	N3	C4	112.160
N3	C2	H10	116.216	N3	C4	C5	126.057
N3	C4	N9	129.038	C4	C5	C6	115.702
C4	C5	N7	110.581	C4	N9	C8	106.680
C4	N9	H13	125.966	C5	C4	N9	104.904
C5	C6	H11	122.120	C5	N7	C8	104.430
C6	C5	N7	133.717	N7	C8	N9	113.406
N7	C8	H12	125.137	C8	N9	H13	127.355
N9	C8	H12	121.457

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B97D3/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	N	-0.945
2	C	0.660
3	N	-0.951
4	C	0.796
5	C	0.524
6	C	0.429
7	N	-0.953
8	C	0.656
9	N	-0.784
10	H	0.123
11	H	0.128
12	H	0.143
13	H	0.174

	x	y	z	Total
	2.214	2.906	0.000	3.653
CHELPG
AIM
ESP

	x	y	z
x	17.533	1.431	0.000
y	1.431	13.844	0.000
z	0.000	0.000	7.194

<r²>	255.794
(<r²>)^1/2	15.994

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)