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	hartrees
Energy at 0K	-411.830708
Energy at 298.15K	-411.838645
HF Energy	-411.830708
Nuclear repulsion energy	413.809585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3682	3539	99.88
2	A'	3271	3144	0.41
3	A'	3207	3082	15.59
4	A'	3197	3073	15.22
5	A'	1699	1634	60.67
6	A'	1665	1600	81.32
7	A'	1564	1503	29.48
8	A'	1516	1457	3.91
9	A'	1460	1404	82.10
10	A'	1433	1378	17.12
11	A'	1390	1336	56.62
12	A'	1342	1290	19.44
13	A'	1325	1273	6.24
14	A'	1293	1243	22.77
15	A'	1215	1168	8.78
16	A'	1154	1109	6.19
17	A'	1093	1050	12.26
18	A'	950	913	1.47
19	A'	916	881	11.77
20	A'	817	786	14.94
21	A'	659	633	0.51
22	A'	569	547	4.29
23	A'	448	431	12.31
24	A"	1004	965	0.30
25	A"	950	913	8.20
26	A"	891	857	5.52
27	A"	827	795	8.44
28	A"	670	644	4.49
29	A"	628	604	25.76
30	A"	547	526	84.44
31	A"	421	404	3.43
32	A"	248	238	0.36
33	A"	234	225	4.80

Atom	x (Å)	y (Å)
N1	-1.809	-1.252
C2	-2.093	0.066
N3	-1.266	1.098
C4	0.000	0.700
C5	0.452	-0.623
C6	-0.536	-1.605
N7	1.828	-0.686
C8	2.172	0.569
N9	1.122	1.462
H10	-3.155	0.306
H11	-0.309	-2.671
H12	3.203	0.905
H13	1.165	2.470

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3480	2.4118	2.6615	2.3470	1.3206	3.6807	4.3779	3.9944	2.0587	2.0647	5.4566	4.7642
C2	1.3480		1.3228	2.1873	2.6369	2.2833	3.9927	4.2950	3.5052	1.0885	3.2670	5.3626	4.0492
N3	2.4118	1.3228		1.3269	2.4319	2.7992	3.5716	3.4786	2.4155	2.0484	3.8887	4.4735	2.7914
C4	2.6615	2.1873	1.3269		1.3985	2.3664	2.2944	2.1762	1.3560	3.1795	3.3858	3.2099	2.1188
C5	2.3470	2.6369	2.4319	1.3985		1.3929	1.3773	2.0928	2.1898	3.7248	2.1852	3.1469	3.1742
C6	1.3206	2.2833	2.7992	2.3664	1.3929		2.5363	3.4729	3.4860	3.2414	1.0907	4.5034	4.4155
N7	3.6807	3.9927	3.5716	2.2944	1.3773	2.5363		1.3018	2.2612	5.0807	2.9170	2.1031	3.2253
C8	4.3779	4.2950	3.4786	2.1762	2.0928	3.4729	1.3018		1.3784	5.3337	4.0815	1.0843	2.1513
N9	3.9944	3.5052	2.4155	1.3560	2.1898	3.4860	2.2612	1.3784		4.4304	4.3739	2.1547	1.0092
H10	2.0587	1.0885	2.0484	3.1795	3.7248	3.2414	5.0807	5.3337	4.4304		4.1182	6.3864	4.8317
H11	2.0647	3.2670	3.8887	3.3858	2.1852	1.0907	2.9170	4.0815	4.3739	4.1182		5.0127	5.3486
H12	5.4566	5.3626	4.4735	3.2099	3.1469	4.5034	2.1031	1.0843	2.1547	6.3864	5.0127		2.5701
H13	4.7642	4.0492	2.7914	2.1188	3.1742	4.4155	3.2253	2.1513	1.0092	4.8317	5.3486	2.5701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.120	N1	C2	H10	114.911
N1	C6	C5	119.724	N1	C6	H11	117.488
C2	N1	C6	117.654	C2	N3	C4	111.271
N3	C2	H10	115.969	N3	C4	C5	126.302
N3	C4	N9	128.398	C4	C5	C6	115.929
C4	C5	N7	111.496	C4	N9	C8	105.473
C4	N9	H13	126.607	C5	C4	N9	105.300
C5	C6	H11	122.788	C5	N7	C8	102.701
C6	C5	N7	132.575	N7	C8	N9	115.030
N7	C8	H12	123.357	C8	N9	H13	127.920
N9	C8	H12	121.613

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B1B95/cc-pVDZ

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	-0.233
2	C	0.147
3	N	-0.239
4	C	0.232
5	C	-0.041
6	C	0.156
7	N	-0.241
8	C	0.173
9	N	-0.148
10	H	0.025
11	H	0.025
12	H	0.032
13	H	0.112

	x	y	z	Total
	2.158	2.955	0.000	3.659
CHELPG
AIM
ESP

	x	y	z
x	14.818	1.399	0.000
y	1.399	11.441	0.000
z	0.000	0.000	4.623

<r²>	252.082
(<r²>)^1/2	15.877

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)