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	hartrees
Energy at 0K	-410.801039
Energy at 298.15K	-410.808704
HF Energy	-409.487979
Nuclear repulsion energy	412.037207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3542	114.66
2	A'	3330	3138	0.54
3	A'	3280	3091	12.02
4	A'	3263	3075	8.65
5	A'	1711	1612	66.58
6	A'	1679	1582	77.55
7	A'	1584	1493	36.34
8	A'	1540	1451	17.09
9	A'	1478	1392	97.96
10	A'	1464	1379	6.97
11	A'	1406	1325	51.92
12	A'	1353	1275	19.09
13	A'	1326	1250	4.23
14	A'	1262	1189	56.69
15	A'	1236	1165	2.54
16	A'	1154	1087	9.14
17	A'	1120	1055	16.89
18	A'	962	907	0.00
19	A'	931	877	12.84
20	A'	819	772	12.12
21	A'	668	630	0.16
22	A'	577	544	2.62
23	A'	449	423	13.97
24	A"	993	935	0.09
25	A"	914	862	16.90
26	A"	886	835	12.10
27	A"	684	644	10.44
28	A"	651	613	0.34
29	A"	590	556	23.82
30	A"	440	414	98.12
31	A"	392	369	13.39
32	A"	230	217	0.39
33	A"	205	194	5.33

Atom	x (Å)	y (Å)
N1	-1.814	-1.264
C2	-2.107	0.062
N3	-1.276	1.098
C4	0.000	0.703
C5	0.452	-0.621
C6	-0.534	-1.612
N7	1.839	-0.685
C8	2.183	0.577
N9	1.126	1.470
H10	-3.159	0.297
H11	-0.304	-2.669
H12	3.205	0.911
H13	1.168	2.476

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3573	2.4220	2.6753	2.3556	1.3262	3.6981	4.4001	4.0149	2.0602	2.0623	5.4697	4.7828
C2	1.3573		1.3279	2.2019	2.6484	2.2963	4.0153	4.3202	3.5265	1.0787	3.2716	5.3788	4.0682
N3	2.4220	1.3279		1.3359	2.4377	2.8094	3.5890	3.4981	2.4313	2.0466	3.8901	4.4847	2.8058
C4	2.6753	2.2019	1.3359		1.3990	2.3754	2.3036	2.1865	1.3630	3.1854	3.3853	3.2115	2.1231
C5	2.3556	2.6484	2.4377	1.3990		1.3981	1.3878	2.1046	2.1972	3.7264	2.1831	3.1502	3.1784
C6	1.3262	2.2963	2.8094	2.3754	1.3981		2.5475	3.4887	3.5009	3.2455	1.0817	4.5106	4.4278
N7	3.6981	4.0153	3.5890	2.3036	1.3878	2.5475		1.3077	2.2699	5.0935	2.9204	2.1011	3.2311
C8	4.4001	4.3202	3.4981	2.1865	2.1046	3.4887	1.3077		1.3837	5.3496	4.0889	1.0753	2.1533
N9	4.0149	3.5265	2.4313	1.3630	2.1972	3.5009	2.2699	1.3837		4.4436	4.3794	2.1521	1.0063
H10	2.0602	1.0787	2.0466	3.1854	3.7264	3.2455	5.0935	5.3496	4.4436		4.1163	6.3937	4.8451
H11	2.0623	3.2716	3.8901	3.3853	2.1831	1.0817	2.9204	4.0889	4.3794	4.1163		5.0132	5.3511
H12	5.4697	5.3788	4.4847	3.2115	3.1502	4.5106	2.1011	1.0753	2.1521	6.3937	5.0132		2.5681
H13	4.7828	4.0682	2.8058	2.1231	3.1784	4.4278	3.2311	2.1533	1.0063	4.8451	5.3511	2.5681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.839	N1	C2	H10	115.022
N1	C6	C5	119.661	N1	C6	H11	117.481
C2	N1	C6	117.669	C2	N3	C4	111.506
N3	C2	H10	116.138	N3	C4	C5	126.066
N3	C4	N9	128.531	C4	C5	C6	116.258
C4	C5	N7	111.504	C4	N9	C8	105.506
C4	N9	H13	126.635	C5	C4	N9	105.403
C5	C6	H11	122.858	C5	N7	C8	102.619
C6	C5	N7	132.238	N7	C8	N9	114.968
N7	C8	H12	123.404	C8	N9	H13	127.859
N9	C8	H12	121.628

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CCD/6-31+G**

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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All results from a given calculation for C5H4N4 (purine)

using model chemistry: CCD/6-31+G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)