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	hartrees
Energy at 0K	-411.530145
Energy at 298.15K	-411.538051
HF Energy	-411.530145
Nuclear repulsion energy	413.492847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3537	98.64
2	A'	3278	3128	0.59
3	A'	3212	3065	16.24
4	A'	3203	3057	15.43
5	A'	1695	1618	65.81
6	A'	1653	1578	80.64
7	A'	1563	1492	29.14
8	A'	1514	1445	4.09
9	A'	1460	1393	67.79
10	A'	1440	1374	20.35
11	A'	1393	1329	63.79
12	A'	1342	1281	18.62
13	A'	1334	1273	11.10
14	A'	1302	1243	29.92
15	A'	1222	1166	7.40
16	A'	1155	1102	6.08
17	A'	1102	1052	13.28
18	A'	952	909	1.47
19	A'	920	878	12.19
20	A'	818	781	14.82
21	A'	664	633	0.46
22	A'	573	547	4.08
23	A'	448	428	12.85
24	A"	1000	954	0.46
25	A"	947	903	9.16
26	A"	889	848	5.57
27	A"	815	778	9.03
28	A"	671	641	6.38
29	A"	627	598	26.19
30	A"	546	521	109.67
31	A"	420	401	2.64
32	A"	249	238	0.37
33	A"	233	222	4.35

Atom	x (Å)	y (Å)
N1	-1.812	-1.251
C2	-2.096	0.067
N3	-1.267	1.099
C4	0.000	0.702
C5	0.452	-0.624
C6	-0.538	-1.605
N7	1.829	-0.689
C8	2.176	0.567
N9	1.125	1.462
H10	-3.154	0.307
H11	-0.311	-2.668
H12	3.203	0.900
H13	1.169	2.468

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3487	2.4125	2.6639	2.3486	1.3221	3.6839	4.3820	3.9979	2.0564	2.0637	5.4562	4.7657
C2	1.3487		1.3239	2.1901	2.6403	2.2861	3.9975	4.3008	3.5101	1.0844	3.2663	5.3638	4.0523
N3	2.4125	1.3239		1.3274	2.4341	2.8011	3.5750	3.4831	2.4190	2.0465	3.8867	4.4737	2.7935
C4	2.6639	2.1901	1.3274		1.4015	2.3694	2.2979	2.1798	1.3576	3.1783	3.3848	3.2088	2.1175
C5	2.3486	2.6403	2.4341	1.4015		1.3935	1.3787	2.0953	2.1923	3.7240	2.1817	3.1451	3.1744
C6	1.3221	2.2861	2.8011	2.3694	1.3935		2.5383	3.4759	3.4891	3.2404	1.0867	4.5022	4.4164
N7	3.6839	3.9975	3.5750	2.2979	1.3787	2.5383		1.3026	2.2630	5.0814	2.9157	2.1003	3.2251
C8	4.3820	4.3008	3.4831	2.1798	2.0953	3.4759	1.3026		1.3801	5.3355	4.0807	1.0798	2.1513
N9	3.9979	3.5101	2.4190	1.3576	2.1923	3.4891	2.2630	1.3801		4.4317	4.3729	2.1522	1.0070
H10	2.0564	1.0844	2.0465	3.1783	3.7240	3.2404	5.0814	5.3355	4.4317		4.1147	6.3839	4.8322
H11	2.0637	3.2663	3.8867	3.3848	2.1817	1.0867	2.9157	4.0807	4.3729	4.1147		5.0084	5.3453
H12	5.4562	5.3638	4.4737	3.2088	3.1451	4.5022	2.1003	1.0798	2.1522	6.3839	5.0084		2.5681
H13	4.7657	4.0523	2.7935	2.1175	3.1744	4.4164	3.2251	2.1513	1.0070	4.8322	5.3453	2.5681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.025	N1	C2	H10	114.957
N1	C6	C5	119.708	N1	C6	H11	117.569
C2	N1	C6	117.729	C2	N3	C4	111.389
N3	C2	H10	116.018	N3	C4	C5	126.218
N3	C4	N9	128.558	C4	C5	C6	115.930
C4	C5	N7	111.483	C4	N9	C8	105.535
C4	N9	H13	126.516	C5	C4	N9	105.223
C5	C6	H11	122.723	C5	N7	C8	102.750
C6	C5	N7	132.586	N7	C8	N9	115.008
N7	C8	H12	123.404	C8	N9	H13	127.950
N9	C8	H12	121.588

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	-0.447
2	C	0.207
3	N	-0.494
4	C	0.531
5	C	0.173
6	C	0.098
7	N	-0.504
8	C	0.277
9	N	-0.608
10	H	0.144
11	H	0.155
12	H	0.164
13	H	0.304

	x	y	z	Total
	2.216	2.984	0.000	3.717
CHELPG
AIM
ESP

	x	y	z
x	14.624	1.343	0.000
y	1.343	11.348	0.000
z	0.000	0.000	4.252

<r²>	252.498
(<r²>)^1/2	15.890

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)