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	hartrees
Energy at 0K	-407.846597
Energy at 298.15K	-407.854881
HF Energy	-407.150202
Nuclear repulsion energy	410.834705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3485	128.25
2	A'	3383	3151	1.08
3	A'	3337	3109	17.20
4	A'	3314	3087	8.40
5	A'	1693	1578	73.06
6	A'	1647	1534	47.52
7	A'	1557	1450	38.21
8	A'	1534	1429	7.31
9	A'	1478	1377	25.35
10	A'	1466	1366	26.39
11	A'	1415	1318	36.94
12	A'	1345	1253	49.00
13	A'	1339	1247	52.30
14	A'	1239	1154	3.08
15	A'	1178	1097	52.60
16	A'	1148	1069	9.09
17	A'	1105	1030	21.86
18	A'	984	917	0.08
19	A'	943	878	15.51
20	A'	828	772	13.86
21	A'	698	650	0.59
22	A'	599	558	2.93
23	A'	456	425	14.73
24	A"	1086	1012	0.85
25	A"	1034	963	12.86
26	A"	969	903	1.66
27	A"	909	847	29.26
28	A"	711	662	73.38
29	A"	682	635	79.36
30	A"	661	616	70.45
31	A"	482	449	2.69
32	A"	282	263	1.95
33	A"	253	236	4.78

Atom	x (Å)	y (Å)
N1	-1.817	-1.268
C2	-2.131	0.056
N3	-1.285	1.082
C4	0.000	0.701
C5	0.453	-0.623
C6	-0.531	-1.609
N7	1.851	-0.677
C8	2.201	0.586
N9	1.128	1.477
H10	-3.178	0.289
H11	-0.289	-2.657
H12	3.216	0.923
H13	1.158	2.480

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3615	2.4099	2.6794	2.3600	1.3296	3.7147	4.4250	4.0257	2.0687	2.0646	5.4885	4.7854
C2	1.3615		1.3302	2.2268	2.6726	2.3095	4.0491	4.3650	3.5555	1.0726	3.2798	5.4168	4.0860
N3	2.4099	1.3302		1.3398	2.4348	2.7948	3.5951	3.5211	2.4447	2.0533	3.8695	4.5030	2.8143
C4	2.6794	2.2268	1.3398		1.3997	2.3708	2.3076	2.2044	1.3689	3.2051	3.3707	3.2232	2.1227
C5	2.3600	2.6726	2.4348	1.3997		1.3937	1.3983	2.1251	2.2054	3.7446	2.1653	3.1652	3.1822
C6	1.3296	2.3095	2.7948	2.3708	1.3937		2.5580	3.5050	3.5038	3.2573	1.0755	4.5222	4.4247
N7	3.7147	4.0491	3.5951	2.3076	1.3983	2.5580		1.3105	2.2718	5.1211	2.9152	2.1029	3.2324
C8	4.4250	4.3650	3.5211	2.2044	2.1251	3.5050	1.3105		1.3950	5.3880	4.0886	1.0688	2.1629
N9	4.0257	3.5555	2.4447	1.3689	2.2054	3.5038	2.2718	1.3950		4.4674	4.3699	2.1598	1.0040
H10	2.0687	1.0726	2.0533	3.2051	3.7446	3.2573	5.1211	5.3880	4.4674		4.1265	6.4254	4.8587
H11	2.0646	3.2798	3.8695	3.3707	2.1653	1.0755	2.9152	4.0886	4.3699	4.1265		5.0096	5.3372
H12	5.4885	5.4168	4.5030	3.2232	3.1652	4.5222	2.1029	1.0688	2.1598	6.4254	5.0096		2.5808
H13	4.7854	4.0860	2.8143	2.1227	3.1822	4.4247	3.2324	2.1629	1.0040	4.8587	5.3372	2.5808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.092	N1	C2	H10	115.893
N1	C6	C5	120.103	N1	C6	H11	117.884
C2	N1	C6	118.225	C2	N3	C4	113.023
N3	C2	H10	117.016	N3	C4	C5	125.418
N3	C4	N9	128.978	C4	C5	C6	116.140
C4	C5	N7	111.119	C4	N9	C8	105.793
C4	N9	H13	126.210	C5	C4	N9	105.604
C5	C6	H11	122.014	C5	N7	C8	103.302
C6	C5	N7	132.741	N7	C8	N9	114.182
N7	C8	H12	123.898	C8	N9	H13	127.996
N9	C8	H12	121.920

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CID/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: CID/3-21G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)