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	hartrees
Energy at 0K	-409.471455
Energy at 298.15K	-409.479751
HF Energy	-409.471455
Nuclear repulsion energy	416.767930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3511	127.57
2	A'	3448	3098	4.21
3	A'	3403	3057	26.32
4	A'	3390	3046	18.48
5	A'	1838	1651	121.30
6	A'	1803	1620	160.22
7	A'	1724	1549	43.69
8	A'	1633	1467	12.40
9	A'	1564	1405	127.26
10	A'	1562	1403	12.77
11	A'	1498	1346	72.84
12	A'	1432	1287	24.86
13	A'	1410	1267	9.40
14	A'	1314	1180	5.83
15	A'	1280	1150	49.52
16	A'	1232	1107	7.71
17	A'	1171	1052	27.06
18	A'	1024	920	1.24
19	A'	989	888	18.25
20	A'	872	784	22.51
21	A'	713	641	0.17
22	A'	615	553	3.57
23	A'	481	432	13.43
24	A"	1132	1017	0.58
25	A"	1070	961	4.15
26	A"	1028	923	2.39
27	A"	890	800	18.68
28	A"	721	648	19.85
29	A"	671	603	19.82
30	A"	550	494	141.47
31	A"	463	416	17.34
32	A"	278	250	0.05
33	A"	253	227	6.45

Atom	x (Å)	y (Å)
N1	-1.803	-1.242
C2	-2.095	0.067
N3	-1.267	1.084
C4	0.000	0.695
C5	0.444	-0.618
C6	-0.539	-1.596
N7	1.825	-0.673
C8	2.178	0.563
N9	1.126	1.452
H10	-3.144	0.304
H11	-0.320	-2.650
H12	3.200	0.887
H13	1.173	2.445

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3412	2.3867	2.6466	2.3325	1.3125	3.6730	4.3716	3.9803	2.0460	2.0456	5.4372	4.7381
C2	1.3412		1.3114	2.1875	2.6300	2.2774	3.9899	4.3023	3.5069	1.0746	3.2460	5.3583	4.0415
N3	2.3867	1.3114		1.3253	2.4128	2.7767	3.5564	3.4844	2.4215	2.0320	3.8521	4.4712	2.7937
C4	2.6466	2.1875	1.3253		1.3856	2.3537	2.2809	2.1822	1.3572	3.1678	3.3604	3.2055	2.1064
C5	2.3325	2.6300	2.4128	1.3856		1.3873	1.3824	2.0978	2.1795	3.7040	2.1713	3.1396	3.1479
C6	1.3125	2.2774	2.7767	2.3537	1.3873		2.5386	3.4708	3.4738	3.2235	1.0768	4.4884	4.3886
N7	3.6730	3.9899	3.5564	2.2809	1.3824	2.5386		1.2851	2.2372	5.0639	2.9171	2.0788	3.1853
C8	4.3716	4.3023	3.4844	2.1822	2.0978	3.4708	1.2851		1.3776	5.3280	4.0696	1.0717	2.1338
N9	3.9803	3.5069	2.4215	1.3572	2.1795	3.4738	2.2372	1.3776		4.4215	4.3498	2.1493	0.9936
H10	2.0460	1.0746	2.0320	3.1678	3.7040	3.2235	5.0639	5.3280	4.4215		4.0868	6.3700	4.8179
H11	2.0456	3.2460	3.8521	3.3604	2.1713	1.0768	2.9171	4.0696	4.3498	4.0868		4.9894	5.3090
H12	5.4372	5.3583	4.4712	3.2055	3.1396	4.4884	2.0788	1.0717	2.1493	6.3700	4.9894		2.5569
H13	4.7381	4.0415	2.7937	2.1064	3.1479	4.3886	3.1853	2.1338	0.9936	4.8179	5.3090	2.5569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.252	N1	C2	H10	115.316
N1	C6	C5	119.501	N1	C6	H11	117.431
C2	N1	C6	118.220	C2	N3	C4	112.122
N3	C2	H10	116.432	N3	C4	C5	125.739
N3	C4	N9	129.030	C4	C5	C6	116.166
C4	C5	N7	110.982	C4	N9	C8	105.863
C4	N9	H13	126.590	C5	C4	N9	105.231
C5	C6	H11	123.068	C5	N7	C8	103.645
C6	C5	N7	132.852	N7	C8	N9	114.279
N7	C8	H12	123.526	C8	N9	H13	127.547
N9	C8	H12	122.195

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HF/6-31G*

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	-0.546
2	C	0.253
3	N	-0.590
4	C	0.646
5	C	0.106
6	C	0.104
7	N	-0.547
8	C	0.304
9	N	-0.827
10	H	0.215
11	H	0.234
12	H	0.234
13	H	0.414

	x	y	z	Total
	2.247	2.900	0.000	3.668
CHELPG
AIM
ESP

	x	y	z
x	13.144	1.313	0.000
y	1.313	10.743	0.000
z	0.000	0.000	4.105

<r²>	249.920
(<r²>)^1/2	15.809

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)