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	hartrees
Energy at 0K	-408.024460
Energy at 298.15K	-408.032407
HF Energy	-407.143693
Nuclear repulsion energy	406.766171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3459	106.46
2	A'	3264	3122	1.88
3	A'	3214	3074	18.53
4	A'	3191	3052	9.90
5	A'	1608	1538	55.27
6	A'	1565	1497	24.18
7	A'	1480	1416	37.86
8	A'	1470	1406	1.43
9	A'	1420	1358	22.28
10	A'	1410	1349	25.90
11	A'	1352	1293	13.09
12	A'	1284	1229	65.90
13	A'	1275	1219	44.39
14	A'	1184	1133	4.43
15	A'	1107	1059	37.34
16	A'	1081	1034	32.28
17	A'	1065	1019	6.51
18	A'	940	899	1.94
19	A'	904	865	14.61
20	A'	789	755	9.83
21	A'	669	640	0.71
22	A'	574	549	2.26
23	A'	435	416	13.97
24	A"	1009	965	0.65
25	A"	958	916	18.54
26	A"	890	851	3.92
27	A"	847	810	17.28
28	A"	672	643	28.05
29	A"	634	606	1.64
30	A"	619	592	174.44
31	A"	454	434	2.42
32	A"	266	254	1.58
33	A"	238	228	4.05

Atom	x (Å)	y (Å)
N1	-1.831	-1.290
C2	-2.152	0.051
N3	-1.299	1.092
C4	0.000	0.710
C5	0.460	-0.629
C6	-0.532	-1.629
N7	1.869	-0.682
C8	2.220	0.600
N9	1.135	1.498
H10	-3.211	0.283
H11	-0.282	-2.686
H12	3.243	0.944
H13	1.161	2.510

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3786	2.4407	2.7118	2.3852	1.3433	3.7503	4.4704	4.0706	2.0920	2.0859	5.5441	4.8365
C2	1.3786		1.3459	2.2509	2.6994	2.3342	4.0878	4.4064	3.5915	1.0836	3.3152	5.4684	4.1261
N3	2.4407	1.3459		1.3545	2.4612	2.8275	3.6317	3.5534	2.4680	2.0753	3.9132	4.5446	2.8399
C4	2.7118	2.2509	1.3545		1.4156	2.3989	2.3308	2.2224	1.3814	3.2389	3.4084	3.2512	2.1416
C5	2.3852	2.6994	2.4612	1.4156		1.4089	1.4100	2.1462	2.2308	3.7824	2.1877	3.1961	3.2155
C6	1.3433	2.3342	2.8275	2.3989	1.4089		2.5809	3.5413	3.5432	3.2914	1.0864	4.5680	4.4715
N7	3.7503	4.0878	3.6317	2.3308	1.4100	2.5809		1.3295	2.3002	5.1708	2.9405	2.1284	3.2692
C8	4.4704	4.4064	3.5534	2.2224	2.1462	3.5413	1.3295		1.4078	5.4396	4.1308	1.0791	2.1829
N9	4.0706	3.5915	2.4680	1.3814	2.2308	3.5432	2.3002	1.4078		4.5121	4.4177	2.1793	1.0122
H10	2.0920	1.0836	2.0753	3.2389	3.7824	3.2914	5.1708	5.4396	4.5121		4.1707	6.4871	4.9062
H11	2.0859	3.3152	3.9132	3.4084	2.1877	1.0864	2.9405	4.1308	4.4177	4.1707		5.0601	5.3928
H12	5.5441	5.4684	4.5446	3.2512	3.1961	4.5680	2.1284	1.0791	2.1793	6.4871	5.0601		2.6045
H13	4.8365	4.1261	2.8399	2.1416	3.2155	4.4715	3.2692	2.1829	1.0122	4.9062	5.3928	2.6045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.227	N1	C2	H10	115.836
N1	C6	C5	120.123	N1	C6	H11	117.905
C2	N1	C6	118.087	C2	N3	C4	112.934
N3	C2	H10	116.938	N3	C4	C5	125.355
N3	C4	N9	128.861	C4	C5	C6	116.274
C4	C5	N7	111.148	C4	N9	C8	105.647
C4	N9	H13	126.254	C5	C4	N9	105.784
C5	C6	H11	121.972	C5	N7	C8	103.108
C6	C5	N7	132.578	N7	C8	N9	114.313
N7	C8	H12	123.845	C8	N9	H13	128.100
N9	C8	H12	121.842

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)