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	hartrees
Energy at 0K	-412.077572
Energy at 298.15K	-412.085406
HF Energy	-412.077572
Nuclear repulsion energy	413.036227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3518	92.98
2	A'	3241	3129	0.34
3	A'	3184	3074	12.09
4	A'	3170	3061	12.27
5	A'	1643	1587	67.99
6	A'	1607	1551	78.36
7	A'	1518	1466	27.49
8	A'	1484	1432	2.50
9	A'	1426	1377	51.83
10	A'	1413	1364	23.51
11	A'	1365	1317	49.46
12	A'	1311	1266	41.20
13	A'	1287	1243	2.33
14	A'	1265	1222	49.77
15	A'	1205	1164	6.16
16	A'	1131	1092	7.10
17	A'	1076	1039	19.53
18	A'	949	916	0.95
19	A'	912	881	11.75
20	A'	808	780	12.34
21	A'	663	640	0.24
22	A'	572	552	2.90
23	A'	447	432	12.98
24	A"	979	945	0.14
25	A"	928	895	12.46
26	A"	872	842	9.00
27	A"	792	764	8.70
28	A"	663	640	5.15
29	A"	617	596	24.70
30	A"	519	502	96.17
31	A"	413	399	2.37
32	A"	242	234	0.43
33	A"	222	214	4.09

Atom	x (Å)	y (Å)
N1	-1.814	-1.252
C2	-2.105	0.067
N3	-1.271	1.097
C4	0.000	0.703
C5	0.450	-0.625
C6	-0.539	-1.606
N7	1.832	-0.688
C8	2.185	0.568
N9	1.130	1.465
H10	-3.160	0.306
H11	-0.313	-2.666
H12	3.211	0.897
H13	1.174	2.471

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3516	2.4111	2.6670	2.3489	1.3235	3.6893	4.3942	4.0069	2.0592	2.0624	5.4657	4.7745
C2	1.3516		1.3251	2.1991	2.6469	2.2925	4.0088	4.3198	3.5247	1.0814	3.2692	5.3809	4.0663
N3	2.4111	1.3251		1.3304	2.4336	2.8003	3.5790	3.4964	2.4291	2.0481	3.8831	4.4864	2.8050
C4	2.6670	2.1991	1.3304		1.4015	2.3711	2.2996	2.1896	1.3635	3.1848	3.3835	3.2171	2.1230
C5	2.3489	2.6469	2.4336	1.4015		1.3929	1.3837	2.1061	2.1983	3.7276	2.1791	3.1533	3.1798
C6	1.3235	2.2925	2.8003	2.3711	1.3929		2.5424	3.4854	3.4959	3.2447	1.0839	4.5089	4.4229
N7	3.6893	4.0088	3.5790	2.2996	1.3837	2.5424		1.3042	2.2644	5.0897	2.9178	2.1010	3.2266
C8	4.3942	4.3198	3.4964	2.1896	2.1061	3.4854	1.3042		1.3854	5.3519	4.0864	1.0774	2.1555
N9	4.0069	3.5247	2.4291	1.3635	2.1983	3.4959	2.2644	1.3854		4.4442	4.3764	2.1571	1.0068
H10	2.0592	1.0814	2.0481	3.1848	3.7276	3.2447	5.0897	5.3519	4.4442		4.1162	6.3986	4.8451
H11	2.0624	3.2692	3.8831	3.3835	2.1791	1.0839	2.9178	4.0864	4.3764	4.1162		5.0115	5.3484
H12	5.4657	5.3809	4.4864	3.2171	3.1533	4.5089	2.1010	1.0774	2.1571	6.3986	5.0115		2.5743
H13	4.7745	4.0663	2.8050	2.1230	3.1798	4.4229	3.2266	2.1555	1.0068	4.8451	5.3484	2.5743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.517	N1	C2	H10	115.188
N1	C6	C5	119.684	N1	C6	H11	117.561
C2	N1	C6	117.957	C2	N3	C4	111.814
N3	C2	H10	116.295	N3	C4	C5	125.931
N3	C4	N9	128.763	C4	C5	C6	116.097
C4	C5	N7	111.306	C4	N9	C8	105.599
C4	N9	H13	126.520	C5	C4	N9	105.305
C5	C6	H11	122.755	C5	N7	C8	103.136
C6	C5	N7	132.596	N7	C8	N9	114.653
N7	C8	H12	123.543	C8	N9	H13	127.880
N9	C8	H12	121.804

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B3LYP/TZVP

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	-0.084
2	C	-0.053
3	N	-0.068
4	C	-0.107
5	C	0.012
6	C	-0.143
7	N	-0.065
8	C	-0.006
9	N	-0.117
10	H	0.119
11	H	0.122
12	H	0.135
13	H	0.254

	x	y	z	Total
	2.246	2.978	0.000	3.730
CHELPG
AIM
ESP

	x	y	z
x	15.838	1.364	0.000
y	1.364	12.483	0.000
z	0.000	0.000	6.167

<r²>	254.092
(<r²>)^1/2	15.940

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)