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	hartrees
Energy at 0K	-411.522350
Energy at 298.15K	-411.530228
HF Energy	-411.522350
Nuclear repulsion energy	413.470683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3509	90.79
2	A'	3287	3126	1.14
3	A'	3224	3066	19.07
4	A'	3212	3055	16.06
5	A'	1696	1613	66.67
6	A'	1655	1574	80.49
7	A'	1565	1488	29.56
8	A'	1517	1443	3.93
9	A'	1462	1391	65.46
10	A'	1445	1374	20.23
11	A'	1395	1327	65.73
12	A'	1345	1279	16.22
13	A'	1338	1272	14.13
14	A'	1305	1241	30.74
15	A'	1224	1164	7.18
16	A'	1157	1100	6.14
17	A'	1108	1054	13.32
18	A'	954	907	1.43
19	A'	920	875	12.15
20	A'	819	779	14.71
21	A'	664	631	0.45
22	A'	573	545	4.04
23	A'	448	426	12.80
24	A"	999	950	0.44
25	A"	946	900	9.04
26	A"	885	842	5.51
27	A"	815	775	9.40
28	A"	672	639	5.97
29	A"	628	597	26.28
30	A"	540	514	114.57
31	A"	420	400	3.27
32	A"	249	237	0.29
33	A"	232	221	4.45

Atom	x (Å)	y (Å)
N1	-1.812	-1.250
C2	-2.096	0.068
N3	-1.267	1.100
C4	0.000	0.702
C5	0.452	-0.624
C6	-0.539	-1.605
N7	1.829	-0.689
C8	2.176	0.566
N9	1.126	1.461
H10	-3.153	0.308
H11	-0.314	-2.668
H12	3.203	0.899
H13	1.170	2.469

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3485	2.4127	2.6641	2.3490	1.3220	3.6845	4.3824	3.9982	2.0559	2.0630	5.4569	4.7668
C2	1.3485		1.3237	2.1897	2.6400	2.2853	3.9974	4.3007	3.5099	1.0843	3.2653	5.3640	4.0528
N3	2.4127	1.3237		1.3275	2.4343	2.8008	3.5756	3.4836	2.4195	2.0461	3.8866	4.4745	2.7944
C4	2.6641	2.1897	1.3275		1.4016	2.3691	2.2984	2.1802	1.3577	3.1778	3.3850	3.2094	2.1184
C5	2.3490	2.6400	2.4343	1.4016		1.3935	1.3790	2.0953	2.1920	3.7237	2.1823	3.1453	3.1752
C6	1.3220	2.2853	2.8008	2.3691	1.3935		2.5387	3.4759	3.4888	3.2395	1.0869	4.5026	4.4170
N7	3.6845	3.9974	3.5756	2.2984	1.3790	2.5387		1.3024	2.2628	5.0813	2.9168	2.1004	3.2260
C8	4.3824	4.3007	3.4836	2.1802	2.0953	3.4759	1.3024		1.3800	5.3354	4.0815	1.0801	2.1522
N9	3.9982	3.5099	2.4195	1.3577	2.1920	3.4888	2.2628	1.3800		4.4316	4.3732	2.1524	1.0081
H10	2.0559	1.0843	2.0461	3.1778	3.7237	3.2395	5.0813	5.3354	4.4316		4.1135	6.3840	4.8327
H11	2.0630	3.2653	3.8866	3.3850	2.1823	1.0869	2.9168	4.0815	4.3732	4.1135		5.0096	5.3465
H12	5.4569	5.3640	4.4745	3.2094	3.1453	4.5026	2.1004	1.0801	2.1524	6.3840	5.0096		2.5689
H13	4.7668	4.0528	2.7944	2.1184	3.1752	4.4170	3.2260	2.1522	1.0081	4.8327	5.3465	2.5689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.076	N1	C2	H10	114.928
N1	C6	C5	119.747	N1	C6	H11	117.496
C2	N1	C6	117.686	C2	N3	C4	111.363
N3	C2	H10	115.996	N3	C4	C5	126.229
N3	C4	N9	128.583	C4	C5	C6	115.900
C4	C5	N7	111.500	C4	N9	C8	105.560
C4	N9	H13	126.488	C5	C4	N9	105.188
C5	C6	H11	122.757	C5	N7	C8	102.743
C6	C5	N7	132.600	N7	C8	N9	115.008
N7	C8	H12	123.403	C8	N9	H13	127.951
N9	C8	H12	121.589

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HSEh1PBE/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	-0.424
2	C	0.145
3	N	-0.484
4	C	0.539
5	C	0.188
6	C	0.029
7	N	-0.496
8	C	0.224
9	N	-0.683
10	H	0.186
11	H	0.197
12	H	0.206
13	H	0.372

	x	y	z	Total
	2.221	2.992	0.000	3.726
CHELPG
AIM
ESP

	x	y	z
x	14.554	1.333	0.000
y	1.333	11.287	0.000
z	0.000	0.000	4.213

<r²>	252.536
(<r²>)^1/2	15.891

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)