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	hartrees
Energy at 0K	-411.779337
Energy at 298.15K	-411.787039
HF Energy	-411.779337
Nuclear repulsion energy	410.392217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3539	62.27
2	A'	3185	3140	1.57
3	A'	3118	3073	20.80
4	A'	3104	3060	22.67
5	A'	1601	1578	58.26
6	A'	1565	1543	64.34
7	A'	1465	1444	21.09
8	A'	1439	1418	1.72
9	A'	1388	1368	33.35
10	A'	1373	1353	23.04
11	A'	1328	1309	48.56
12	A'	1278	1260	42.78
13	A'	1257	1239	10.38
14	A'	1243	1225	40.41
15	A'	1170	1154	6.81
16	A'	1102	1086	5.42
17	A'	1043	1028	18.63
18	A'	928	915	1.33
19	A'	891	878	12.72
20	A'	792	781	11.33
21	A'	651	642	0.42
22	A'	561	553	3.21
23	A'	434	428	11.93
24	A"	954	940	0.39
25	A"	905	892	11.50
26	A"	833	821	5.92
27	A"	789	778	11.71
28	A"	649	639	4.66
29	A"	607	598	25.22
30	A"	520	513	87.10
31	A"	399	393	2.69
32	A"	234	231	0.60
33	A"	220	217	4.55

Atom	x (Å)	y (Å)
N1	-1.847	-1.245
C2	-2.128	0.075
N3	-1.267	1.111
C4	0.000	0.704
C5	0.451	-0.643
C6	-0.555	-1.613
N7	1.842	-0.696
C8	2.216	0.565
N9	1.155	1.462
H10	-3.186	0.336
H11	-0.330	-2.680
H12	3.243	0.912
H13	1.198	2.471

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3497	2.4261	2.6854	2.3757	1.3431	3.7299	4.4480	4.0418	2.0720	2.0883	5.5283	4.8043
C2	1.3497		1.3469	2.2195	2.6778	2.3074	4.0448	4.3719	3.5639	1.0895	3.2901	5.4364	4.0994
N3	2.4261	1.3469		1.3310	2.4556	2.8153	3.5963	3.5257	2.4473	2.0693	3.9049	4.5149	2.8155
C4	2.6854	2.2195	1.3310		1.4210	2.3828	2.3139	2.2202	1.3809	3.2074	3.4001	3.2497	2.1347
C5	2.3757	2.6778	2.4556	1.4210		1.3977	1.3920	2.1389	2.2194	3.7669	2.1812	3.1958	3.2027
C6	1.3431	2.3074	2.8153	2.3828	1.3977		2.5670	3.5249	3.5182	3.2742	1.0904	4.5611	4.4446
N7	3.7299	4.0448	3.5963	2.3139	1.3920	2.5670		1.3154	2.2645	5.1332	2.9417	2.1325	3.2321
C8	4.4480	4.3719	3.5257	2.2202	2.1389	3.5249	1.3154		1.3892	5.4069	4.1244	1.0841	2.1610
N9	4.0418	3.5639	2.4473	1.3809	2.2194	3.5182	2.2645	1.3892		4.4843	4.3995	2.1597	1.0105
H10	2.0720	1.0895	2.0693	3.2074	3.7669	3.2742	5.1332	5.4069	4.4843		4.1539	6.4550	4.8762
H11	2.0883	3.2901	3.9049	3.4001	2.1812	1.0904	2.9417	4.1244	4.3995	4.1539		5.0661	5.3728
H12	5.5283	5.4364	4.5149	3.2497	3.1958	4.5611	2.1325	1.0841	2.1597	6.4550	5.0661		2.5721
H13	4.8043	4.0994	2.8155	2.1347	3.2027	4.4446	3.2321	2.1610	1.0105	4.8762	5.3728	2.5721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.353	N1	C2	H10	115.579
N1	C6	C5	120.151	N1	C6	H11	117.887
C2	N1	C6	117.808	C2	N3	C4	111.919
N3	C2	H10	116.068	N3	C4	C5	126.229
N3	C4	N9	129.004	C4	C5	C6	115.540
C4	C5	N7	110.794	C4	N9	C8	106.660
C4	N9	H13	125.786	C5	C4	N9	104.767
C5	C6	H11	121.962	C5	N7	C8	104.215
C6	C5	N7	133.665	N7	C8	N9	113.563
N7	C8	H12	125.021	C8	N9	H13	127.554
N9	C8	H12	121.416

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B97D3/6-311G**

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	-0.298
2	C	0.110
3	N	-0.309
4	C	0.365
5	C	-0.072
6	C	0.131
7	N	-0.315
8	C	0.178
9	N	-0.378
10	H	0.116
11	H	0.119
12	H	0.119
13	H	0.236

	x	y	z	Total
	2.202	2.941	0.000	3.674
CHELPG
AIM
ESP

	x	y	z
x	15.823	1.474	0.000
y	1.474	12.176	0.000
z	0.000	0.000	5.165

<r²>	256.207
(<r²>)^1/2	16.006

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)