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	hartrees
Energy at 0K	-409.387042
Energy at 298.15K	-409.394877
HF Energy	-409.387042
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3468	71.23
2	A'	3236	3181	1.51
3	A'	3171	3117	20.91
4	A'	3151	3097	16.48
5	A'	1561	1534	48.20
6	A'	1516	1490	28.54
7	A'	1420	1396	21.19
8	A'	1412	1388	17.06
9	A'	1378	1355	7.97
10	A'	1347	1324	20.74
11	A'	1312	1290	11.78
12	A'	1239	1218	26.90
13	A'	1215	1195	64.67
14	A'	1176	1156	36.67
15	A'	1140	1121	10.84
16	A'	1064	1046	3.74
17	A'	1026	1008	18.98
18	A'	918	902	0.60
19	A'	869	854	11.25
20	A'	771	758	8.96
21	A'	655	644	0.61
22	A'	564	555	3.14
23	A'	428	420	13.12
24	A"	993	976	3.28
25	A"	938	922	15.77
26	A"	870	855	2.91
27	A"	842	827	25.46
28	A"	658	646	28.06
29	A"	636	626	118.86
30	A"	619	608	25.48
31	A"	432	425	2.34
32	A"	251	246	0.83
33	A"	235	231	5.74

Atom	x (Å)	y (Å)
N1	-1.859	-1.269
C2	-2.160	0.064
N3	-1.281	1.108
C4	0.000	0.710
C5	0.451	-0.647
C6	-0.546	-1.625
N7	1.864	-0.694
C8	2.241	0.587
N9	1.155	1.482
H10	-3.214	0.324
H11	-0.301	-2.685
H12	3.263	0.938
H13	1.183	2.498

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3667	2.4462	2.7156	2.3925	1.3603	3.7679	4.5011	4.0813	2.0914	2.1051	5.5779	4.8423
C2	1.3667		1.3643	2.2546	2.7057	2.3357	4.0952	4.4323	3.6059	1.0860	3.3182	5.4933	4.1353
N3	2.4462	1.3643		1.3416	2.4653	2.8294	3.6253	3.5609	2.4653	2.0860	3.9169	4.5478	2.8295
C4	2.7156	2.2546	1.3416		1.4295	2.3977	2.3341	2.2446	1.3894	3.2376	3.4079	3.2712	2.1439
C5	2.3925	2.7057	2.4653	1.4295		1.3966	1.4144	2.1743	2.2420	3.7915	2.1722	3.2282	3.2286
C6	1.3603	2.3357	2.8294	2.3977	1.3966		2.5839	3.5582	3.5420	3.3039	1.0880	4.5913	4.4705
N7	3.7679	4.0952	3.6253	2.3341	1.4144	2.5839		1.3355	2.2887	5.1799	2.9412	2.1497	3.2640
C8	4.5011	4.4323	3.5609	2.2446	2.1743	3.5582	1.3355		1.4071	5.4621	4.1432	1.0806	2.1844
N9	4.0813	3.6059	2.4653	1.3894	2.2420	3.5420	2.2887	1.4071		4.5207	4.4136	2.1769	1.0164
H10	2.0914	1.0860	2.0860	3.2376	3.7915	3.3039	5.1799	5.4621	4.5207		4.1879	6.5068	4.9057
H11	2.1051	3.3182	3.9169	3.4079	2.1722	1.0880	2.9412	4.1432	4.4136	4.1879		5.0821	5.3908
H12	5.5779	5.4933	4.5478	3.2712	3.2282	4.5913	2.1497	1.0806	2.1769	6.5068	5.0821		2.6001
H13	4.8423	4.1353	2.8295	2.1439	3.2286	4.4705	3.2640	2.1844	1.0164	4.9057	5.3908	2.6001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	126.545	N1	C2	H10	116.563
N1	C6	C5	120.328	N1	C6	H11	118.481
C2	N1	C6	118.389	C2	N3	C4	113.476
N3	C2	H10	116.892	N3	C4	C5	125.357
N3	C4	N9	129.411	C4	C5	C6	115.904
C4	C5	N7	110.017	C4	N9	C8	107.205
C4	N9	H13	125.348	C5	C4	N9	105.232
C5	C6	H11	121.191	C5	N7	C8	105.241
C6	C5	N7	134.078	N7	C8	N9	112.306
N7	C8	H12	125.608	C8	N9	H13	127.447
N9	C8	H12	122.086

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B97D3/3-21G

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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Number	Element	Mulliken
1	N	-0.511
2	C	0.176
3	N	-0.568
4	C	0.627
5	C	0.133
6	C	0.088
7	N	-0.540
8	C	0.273
9	N	-0.746
10	H	0.238
11	H	0.240
12	H	0.246
13	H	0.345

	x	y	z	Total
	2.145	3.064	0.000	3.740
CHELPG
AIM
ESP

	x	y	z
x	14.475	1.437	0.000
y	1.437	10.815	0.000
z	0.000	0.000	3.224

<r²>	260.499
(<r²>)^1/2	16.140

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)