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	hartrees
Energy at 0K	-411.946350
Energy at 298.15K	-411.954169
HF Energy	-411.946350
Nuclear repulsion energy	411.887354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3504	77.97
2	A'	3263	3134	1.60
3	A'	3202	3075	21.12
4	A'	3188	3062	17.50
5	A'	1662	1596	64.84
6	A'	1624	1559	74.54
7	A'	1536	1475	28.05
8	A'	1496	1436	3.86
9	A'	1439	1382	56.21
10	A'	1427	1371	16.36
11	A'	1374	1320	58.66
12	A'	1325	1273	26.75
13	A'	1305	1253	6.40
14	A'	1287	1236	46.42
15	A'	1211	1163	6.75
16	A'	1138	1093	5.55
17	A'	1088	1045	14.68
18	A'	946	908	1.52
19	A'	912	876	12.65
20	A'	809	777	14.23
21	A'	660	634	0.44
22	A'	570	547	3.59
23	A'	445	427	12.09
24	A"	991	952	0.51
25	A"	939	902	7.23
26	A"	874	839	4.87
27	A"	810	778	8.36
28	A"	666	639	6.44
29	A"	623	598	22.80
30	A"	522	502	110.77
31	A"	419	403	4.34
32	A"	248	238	0.34
33	A"	232	223	3.87

Atom	x (Å)	y (Å)
N1	-1.820	-1.255
C2	-2.106	0.068
N3	-1.272	1.103
C4	0.000	0.705
C5	0.453	-0.627
C6	-0.541	-1.610
N7	1.837	-0.693
C8	2.187	0.567
N9	1.132	1.468
H10	-3.164	0.308
H11	-0.314	-2.673
H12	3.215	0.900
H13	1.176	2.477

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3542	2.4214	2.6752	2.3583	1.3272	3.7002	4.4025	4.0167	2.0616	2.0680	5.4770	4.7864
C2	1.3542		1.3290	2.2002	2.6514	2.2943	4.0157	4.3221	3.5278	1.0845	3.2747	5.3853	4.0713
N3	2.4214	1.3290		1.3332	2.4429	2.8095	3.5905	3.5007	2.4319	2.0515	3.8956	4.4915	2.8076
C4	2.6752	2.2002	1.3332		1.4065	2.3769	2.3080	2.1914	1.3653	3.1884	3.3924	3.2205	2.1268
C5	2.3583	2.6514	2.4429	1.4065		1.3977	1.3858	2.1057	2.2022	3.7352	2.1852	3.1560	3.1868
C6	1.3272	2.2943	2.8095	2.3769	1.3977		2.5488	3.4903	3.5031	3.2490	1.0872	4.5173	4.4327
N7	3.7002	4.0157	3.5905	2.3080	1.3858	2.5488		1.3076	2.2726	5.0997	2.9240	2.1060	3.2375
C8	4.4025	4.3221	3.5007	2.1914	2.1057	3.4903	1.3076		1.3873	5.3570	4.0934	1.0801	2.1606
N9	4.0167	3.5278	2.4319	1.3653	2.2022	3.5031	2.2726	1.3873		4.4495	4.3863	2.1585	1.0097
H10	2.0616	1.0845	2.0515	3.1884	3.7352	3.2490	5.0997	5.3570	4.4495		4.1238	6.4056	4.8515
H11	2.0680	3.2747	3.8956	3.3924	2.1852	1.0872	2.9240	4.0934	4.3863	4.1238		5.0221	5.3611
H12	5.4770	5.3853	4.4915	3.2205	3.1560	4.5173	2.1060	1.0801	2.1585	6.4056	5.0221		2.5768
H13	4.7864	4.0713	2.8076	2.1268	3.1868	4.4327	3.2375	2.1606	1.0097	4.8515	5.3611	2.5768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.961	N1	C2	H10	114.977
N1	C6	C5	119.843	N1	C6	H11	117.517
C2	N1	C6	117.658	C2	N3	C4	111.477
N3	C2	H10	116.062	N3	C4	C5	126.151
N3	C4	N9	128.636	C4	C5	C6	115.910
C4	C5	N7	111.493	C4	N9	C8	105.524
C4	N9	H13	126.493	C5	C4	N9	105.213
C5	C6	H11	122.640	C5	N7	C8	102.816
C6	C5	N7	132.598	N7	C8	N9	114.954
N7	C8	H12	123.498	C8	N9	H13	127.983
N9	C8	H12	121.548

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	-0.407
2	C	0.160
3	N	-0.472
4	C	0.518
5	C	0.227
6	C	0.029
7	N	-0.489
8	C	0.234
9	N	-0.643
10	H	0.155
11	H	0.164
12	H	0.175
13	H	0.347

	x	y	z	Total
	2.201	2.953	0.000	3.683
CHELPG
AIM
ESP

	x	y	z
x	14.707	1.365	0.000
y	1.365	11.384	0.000
z	0.000	0.000	4.181

<r²>	254.396
(<r²>)^1/2	15.950

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)