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	hartrees
Energy at 0K	-411.954165
Energy at 298.15K	-411.962014
HF Energy	-411.954165
Nuclear repulsion energy	411.914635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3522	85.26
2	A'	3254	3127	0.99
3	A'	3191	3066	18.65
4	A'	3180	3056	16.58
5	A'	1661	1596	63.99
6	A'	1622	1559	74.68
7	A'	1534	1474	27.51
8	A'	1492	1434	3.84
9	A'	1436	1380	57.96
10	A'	1423	1367	16.08
11	A'	1372	1318	59.09
12	A'	1322	1270	24.03
13	A'	1303	1252	7.99
14	A'	1285	1235	44.80
15	A'	1209	1162	6.83
16	A'	1136	1092	5.56
17	A'	1083	1040	14.56
18	A'	945	908	1.55
19	A'	912	876	12.68
20	A'	809	777	14.31
21	A'	659	634	0.46
22	A'	570	548	3.62
23	A'	445	427	12.13
24	A"	992	953	0.53
25	A"	940	903	7.32
26	A"	878	843	4.95
27	A"	810	778	7.95
28	A"	665	639	6.78
29	A"	622	598	22.76
30	A"	529	508	106.45
31	A"	419	403	3.35
32	A"	248	238	0.44
33	A"	232	223	3.73

Atom	x (Å)	y (Å)
N1	-1.820	-1.256
C2	-2.106	0.068
N3	-1.272	1.103
C4	0.000	0.705
C5	0.453	-0.627
C6	-0.540	-1.610
N7	1.837	-0.692
C8	2.187	0.568
N9	1.131	1.469
H10	-3.164	0.308
H11	-0.312	-2.673
H12	3.214	0.901
H13	1.175	2.476

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3543	2.4212	2.6750	2.3579	1.3274	3.6997	4.4021	4.0164	2.0620	2.0687	5.4762	4.7854
C2	1.3543		1.3291	2.2006	2.6517	2.2951	4.0157	4.3222	3.5278	1.0844	3.2755	5.3850	4.0708
N3	2.4212	1.3291		1.3331	2.4427	2.8097	3.5899	3.5002	2.4315	2.0518	3.8955	4.4906	2.8069
C4	2.6750	2.2006	1.3331		1.4064	2.3771	2.3075	2.1910	1.3650	3.1888	3.3920	3.2197	2.1260
C5	2.3579	2.6517	2.4427	1.4064		1.3977	1.3856	2.1058	2.2024	3.7354	2.1844	3.1557	3.1860
C6	1.3274	2.2951	2.8097	2.3771	1.3977		2.5484	3.4903	3.5033	3.2497	1.0869	4.5168	4.4320
N7	3.6997	4.0157	3.5899	2.3075	1.3856	2.5484		1.3077	2.2727	5.0997	2.9228	2.1059	3.2365
C8	4.4021	4.3222	3.5002	2.1910	2.1058	3.4903	1.3077		1.3873	5.3570	4.0925	1.0797	2.1596
N9	4.0164	3.5278	2.4315	1.3650	2.2024	3.5033	2.2727	1.3873		4.4494	4.3858	2.1581	1.0087
H10	2.0620	1.0844	2.0518	3.1888	3.7354	3.2497	5.0997	5.3570	4.4494		4.1249	6.4052	4.8510
H11	2.0687	3.2755	3.8955	3.3920	2.1844	1.0869	2.9228	4.0925	4.3858	4.1249		5.0208	5.3597
H12	5.4762	5.3850	4.4906	3.2197	3.1557	4.5168	2.1059	1.0797	2.1581	6.4052	5.0208		2.5758
H13	4.7854	4.0708	2.8069	2.1260	3.1860	4.4320	3.2365	2.1596	1.0087	4.8510	5.3597	2.5758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.912	N1	C2	H10	115.006
N1	C6	C5	119.808	N1	C6	H11	117.588
C2	N1	C6	117.698	C2	N3	C4	111.502
N3	C2	H10	116.082	N3	C4	C5	126.142
N3	C4	N9	128.615	C4	C5	C6	115.937
C4	C5	N7	111.477	C4	N9	C8	105.508
C4	N9	H13	126.521	C5	C4	N9	105.243
C5	C6	H11	122.604	C5	N7	C8	102.823
C6	C5	N7	132.586	N7	C8	N9	114.950
N7	C8	H12	123.505	C8	N9	H13	127.971
N9	C8	H12	121.545

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B3LYP/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	-0.429
2	C	0.223
3	N	-0.482
4	C	0.510
5	C	0.211
6	C	0.100
7	N	-0.497
8	C	0.288
9	N	-0.569
10	H	0.112
11	H	0.121
12	H	0.131
13	H	0.279

	x	y	z	Total
	2.196	2.945	0.000	3.673
CHELPG
AIM
ESP

	x	y	z
x	14.772	1.374	0.000
y	1.374	11.440	0.000
z	0.000	0.000	4.222

<r²>	254.358
(<r²>)^1/2	15.949

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)