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	hartrees
Energy at 0K	-411.565113
Energy at 298.15K	-411.572781
HF Energy	-411.565113
Nuclear repulsion energy	410.507851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3525	50.53
2	A'	3169	3136	2.08
3	A'	3105	3073	21.62
4	A'	3087	3055	21.47
5	A'	1604	1588	55.91
6	A'	1567	1550	63.87
7	A'	1473	1458	22.96
8	A'	1440	1425	1.70
9	A'	1391	1377	33.51
10	A'	1380	1366	28.58
11	A'	1328	1314	60.18
12	A'	1285	1272	23.14
13	A'	1272	1259	20.81
14	A'	1246	1233	25.92
15	A'	1170	1157	6.68
16	A'	1103	1092	6.28
17	A'	1055	1045	14.87
18	A'	918	909	1.30
19	A'	885	876	11.74
20	A'	785	777	11.83
21	A'	641	634	0.41
22	A'	553	547	3.59
23	A'	431	427	12.29
24	A"	946	936	0.35
25	A"	897	888	12.87
26	A"	825	816	4.81
27	A"	788	779	13.91
28	A"	648	641	2.02
29	A"	608	602	33.33
30	A"	537	531	91.72
31	A"	398	394	2.43
32	A"	233	231	0.30
33	A"	223	220	4.97

Atom	x (Å)	y (Å)
N1	-1.826	-1.261
C2	-2.112	0.068
N3	-1.276	1.109
C4	0.000	0.708
C5	0.455	-0.630
C6	-0.542	-1.616
N7	1.842	-0.696
C8	2.194	0.571
N9	1.134	1.475
H10	-3.177	0.309
H11	-0.314	-2.687
H12	3.228	0.906
H13	1.175	2.488

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3597	2.4328	2.6856	2.3667	1.3319	3.7110	4.4174	4.0307	2.0719	2.0779	5.4989	4.8024
C2	1.3597		1.3349	2.2071	2.6608	2.3027	4.0273	4.3351	3.5381	1.0919	3.2898	5.4055	4.0820
N3	2.4328	1.3349		1.3374	2.4539	2.8221	3.6027	3.5110	2.4380	2.0622	3.9156	4.5086	2.8126
C4	2.6856	2.2071	1.3374		1.4139	2.3870	2.3162	2.1978	1.3688	3.2021	3.4098	3.2340	2.1328
C5	2.3667	2.6608	2.4539	1.4139		1.4025	1.3882	2.1132	2.2117	3.7520	2.1959	3.1699	3.2006
C6	1.3319	2.3027	2.8221	2.3870	1.4025		2.5555	3.5029	3.5162	3.2637	1.0946	4.5361	4.4493
N7	3.7110	4.0273	3.6027	2.3162	1.3882	2.5555		1.3154	2.2831	5.1188	2.9347	2.1185	3.2535
C8	4.4174	4.3351	3.5110	2.1978	2.1132	3.5029	1.3154		1.3920	5.3770	4.1117	1.0872	2.1707
N9	4.0307	3.5381	2.4380	1.3688	2.2117	3.5162	2.2831	1.3920		4.4660	4.4064	2.1695	1.0145
H10	2.0719	1.0919	2.0622	3.2021	3.7520	3.2637	5.1188	5.3770	4.4660		4.1442	6.4328	4.8670
H11	2.0779	3.2898	3.9156	3.4098	2.1959	1.0946	2.9347	4.1117	4.4064	4.1442		5.0456	5.3852
H12	5.4989	5.4055	4.5086	3.2340	3.1699	4.5361	2.1185	1.0872	2.1695	6.4328	5.0456		2.5919
H13	4.8024	4.0820	2.8126	2.1328	3.2006	4.4493	3.2535	2.1707	1.0145	4.8670	5.3852	2.5919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.060	N1	C2	H10	114.936
N1	C6	C5	119.865	N1	C6	H11	117.479
C2	N1	C6	117.624	C2	N3	C4	111.362
N3	C2	H10	116.004	N3	C4	C5	126.201
N3	C4	N9	128.541	C4	C5	C6	115.888
C4	C5	N7	111.498	C4	N9	C8	105.509
C4	N9	H13	126.337	C5	C4	N9	105.258
C5	C6	H11	122.656	C5	N7	C8	102.790
C6	C5	N7	132.614	N7	C8	N9	114.946
N7	C8	H12	123.436	C8	N9	H13	128.154
N9	C8	H12	121.619

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: PBEPBE/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	-0.278
2	C	-0.013
3	N	-0.290
4	C	0.425
5	C	-0.064
6	C	0.002
7	N	-0.303
8	C	0.084
9	N	-0.566
10	H	0.207
11	H	0.218
12	H	0.223
13	H	0.354

	x	y	z	Total
	2.217	3.012	0.000	3.740
CHELPG
AIM
ESP

	x	y	z
x	15.750	1.452	0.000
y	1.452	12.144	0.000
z	0.000	0.000	5.092

<r²>	256.065
(<r²>)^1/2	16.002

All results from a given calculation for C5H4N4 (purine)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)