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	hartrees
Energy at 0K	-409.649280
Energy at 298.15K	-409.657331
HF Energy	-409.649280
Nuclear repulsion energy	409.051417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3462	89.33
2	A'	3289	3173	0.57
3	A'	3228	3115	16.94
4	A'	3209	3096	11.51
5	A'	1609	1552	54.59
6	A'	1560	1505	35.60
7	A'	1465	1414	34.64
8	A'	1457	1406	3.37
9	A'	1416	1366	16.21
10	A'	1386	1337	19.20
11	A'	1354	1307	23.19
12	A'	1282	1237	32.22
13	A'	1266	1222	57.68
14	A'	1208	1166	36.06
15	A'	1179	1138	13.39
16	A'	1101	1063	3.91
17	A'	1061	1024	19.10
18	A'	942	909	0.85
19	A'	895	864	11.65
20	A'	793	765	11.32
21	A'	669	645	0.67
22	A'	575	555	3.18
23	A'	440	424	13.49
24	A"	1035	999	2.68
25	A"	979	945	12.12
26	A"	910	878	0.29
27	A"	885	854	27.07
28	A"	681	657	61.26
29	A"	664	641	87.11
30	A"	638	616	33.75
31	A"	457	441	2.41
32	A"	266	257	1.31
33	A"	247	238	5.06

Atom	x (Å)	y (Å)
N1	-1.829	-1.271
C2	-2.137	0.060
N3	-1.286	1.094
C4	0.000	0.707
C5	0.456	-0.631
C6	-0.537	-1.615
N7	1.854	-0.689
C8	2.211	0.584
N9	1.136	1.483
H10	-3.191	0.297
H11	-0.291	-2.669
H12	3.232	0.922
H13	1.167	2.495

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3660	2.4266	2.6942	2.3731	1.3375	3.7286	4.4460	4.0462	2.0769	2.0790	5.5155	4.8122
C2	1.3660		1.3398	2.2334	2.6839	2.3172	4.0610	4.3803	3.5690	1.0800	3.2954	5.4382	4.1049
N3	2.4266	1.3398		1.3427	2.4513	2.8112	3.6107	3.5341	2.4524	2.0654	3.8929	4.5212	2.8248
C4	2.6942	2.2334	1.3427		1.4136	2.3840	2.3209	2.2148	1.3751	3.2175	3.3894	3.2391	2.1347
C5	2.3731	2.6839	2.4513	1.4136		1.3983	1.3991	2.1348	2.2201	3.7633	2.1713	3.1804	3.2051
C6	1.3375	2.3172	2.8112	2.3840	1.3983		2.5639	3.5201	3.5208	3.2716	1.0824	4.5430	4.4492
N7	3.7286	4.0610	3.6107	2.3209	1.3991	2.5639		1.3225	2.2875	5.1405	2.9194	2.1195	3.2565
C8	4.4460	4.3803	3.5341	2.2148	2.1348	3.5201	1.3225		1.4016	5.4102	4.1047	1.0749	2.1767
N9	4.0462	3.5690	2.4524	1.3751	2.2201	3.5208	2.2875	1.4016		4.4863	4.3905	2.1703	1.0121
H10	2.0769	1.0800	2.0654	3.2175	3.7633	3.2716	5.1405	5.4102	4.4863		4.1487	6.4535	4.8813
H11	2.0790	3.2954	3.8929	3.3894	2.1713	1.0824	2.9194	4.1047	4.3905	4.1487		5.0304	5.3659
H12	5.5155	5.4382	4.5212	3.2391	3.1804	4.5430	2.1195	1.0749	2.1703	6.4535	5.0304		2.5956
H13	4.8122	4.1049	2.8248	2.1347	3.2051	4.4492	3.2565	2.1767	1.0121	4.8813	5.3659	2.5956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.480	N1	C2	H10	115.729
N1	C6	C5	120.301	N1	C6	H11	118.057
C2	N1	C6	117.979	C2	N3	C4	112.729
N3	C2	H10	116.790	N3	C4	C5	125.561
N3	C4	N9	128.930	C4	C5	C6	115.950
C4	C5	N7	111.207	C4	N9	C8	105.803
C4	N9	H13	126.136	C5	C4	N9	105.508
C5	C6	H11	121.642	C5	N7	C8	103.294
C6	C5	N7	132.843	N7	C8	N9	114.188
N7	C8	H12	123.952	C8	N9	H13	128.061
N9	C8	H12	121.860

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B3LYP/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	-0.520
2	C	0.194
3	N	-0.572
4	C	0.634
5	C	0.130
6	C	0.106
7	N	-0.547
8	C	0.291
9	N	-0.760
10	H	0.230
11	H	0.233
12	H	0.239
13	H	0.343

	x	y	z	Total
	2.128	3.066	0.000	3.732
CHELPG
AIM
ESP

	x	y	z
x	13.901	1.391	0.000
y	1.391	10.528	0.000
z	0.000	0.000	3.159

<r²>	258.003
(<r²>)^1/2	16.062

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)