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	hartrees
Energy at 0K	-411.962282
Energy at 298.15K	-411.969871
HF Energy	-411.962282
Nuclear repulsion energy	409.402272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3520	67.55
2	A'	3165	3157	0.59
3	A'	3103	3095	13.82
4	A'	3088	3080	14.94
5	A'	1565	1561	57.51
6	A'	1531	1527	59.08
7	A'	1445	1441	21.69
8	A'	1425	1421	2.98
9	A'	1370	1366	40.91
10	A'	1357	1353	15.57
11	A'	1311	1308	29.64
12	A'	1257	1254	57.30
13	A'	1234	1231	10.28
14	A'	1218	1215	44.14
15	A'	1159	1156	5.97
16	A'	1083	1081	6.15
17	A'	1031	1028	19.08
18	A'	915	912	0.71
19	A'	878	876	11.30
20	A'	777	775	10.35
21	A'	641	639	0.31
22	A'	554	552	2.61
23	A'	432	431	12.20
24	A"	934	932	0.14
25	A"	886	884	13.39
26	A"	819	817	10.38
27	A"	761	759	8.12
28	A"	640	638	3.23
29	A"	597	595	25.67
30	A"	496	495	86.64
31	A"	394	393	1.81
32	A"	229	229	0.34
33	A"	213	213	3.73

Atom	x (Å)	y (Å)
N1	-1.830	-1.265
C2	-2.124	0.067
N3	-1.282	1.107
C4	0.000	0.710
C5	0.454	-0.632
C6	-0.543	-1.620
N7	1.847	-0.695
C8	2.205	0.574
N9	1.140	1.480
H10	-3.186	0.307
H11	-0.313	-2.687
H12	3.237	0.907
H13	1.183	2.493

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3642	2.4340	2.6922	2.3701	1.3355	3.7210	4.4345	4.0442	2.0759	2.0793	5.5123	4.8167
C2	1.3642		1.3380	2.2195	2.6715	2.3131	4.0441	4.3594	3.5573	1.0883	3.2965	5.4264	4.1018
N3	2.4340	1.3380		1.3421	2.4568	2.8257	3.6109	3.5279	2.4509	2.0651	3.9155	4.5230	2.8282
C4	2.6922	2.2195	1.3421		1.4162	2.3926	2.3207	2.2096	1.3760	3.2114	3.4111	3.2426	2.1401
C5	2.3701	2.6715	2.4568	1.4162		1.4040	1.3946	2.1261	2.2202	3.7591	2.1938	3.1795	3.2087
C6	1.3355	2.3131	2.8257	2.3926	1.4040		2.5627	3.5167	3.5277	3.2715	1.0909	4.5464	4.4610
N7	3.7210	4.0441	3.6109	2.3207	1.3946	2.5627		1.3185	2.2870	5.1320	2.9383	2.1205	3.2567
C8	4.4345	4.3594	3.5279	2.2096	2.1261	3.5167	1.3185		1.3984	5.3980	4.1201	1.0836	2.1747
N9	4.0442	3.5573	2.4509	1.3760	2.2202	3.5277	2.2870	1.3984		4.4824	4.4130	2.1732	1.0142
H10	2.0759	1.0883	2.0651	3.2114	3.7591	3.2715	5.1320	5.3980	4.4824		4.1495	6.4505	4.8855
H11	2.0793	3.2965	3.9155	3.4111	2.1938	1.0909	2.9383	4.1201	4.4130	4.1495		5.0512	5.3918
H12	5.5123	5.4264	4.5230	3.2426	3.1795	4.5464	2.1205	1.0836	2.1732	6.4505	5.0512		2.5950
H13	4.8167	4.1018	2.8282	2.1401	3.2087	4.4610	3.2567	2.1747	1.0142	4.8855	5.3918	2.5950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.510	N1	C2	H10	115.195
N1	C6	C5	119.778	N1	C6	H11	117.602
C2	N1	C6	117.914	C2	N3	C4	111.819
N3	C2	H10	116.294	N3	C4	C5	125.903
N3	C4	N9	128.761	C4	C5	C6	116.075
C4	C5	N7	111.308	C4	N9	C8	105.579
C4	N9	H13	126.450	C5	C4	N9	105.335
C5	C6	H11	122.620	C5	N7	C8	103.158
C6	C5	N7	132.617	N7	C8	N9	114.620
N7	C8	H12	123.662	C8	N9	H13	127.971
N9	C8	H12	121.718

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: BLYP/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	-0.074
2	C	-0.058
3	N	-0.048
4	C	-0.106
5	C	-0.022
6	C	-0.123
7	N	-0.052
8	C	-0.003
9	N	-0.115
10	H	0.114
11	H	0.114
12	H	0.127
13	H	0.246

	x	y	z	Total
	2.244	2.961	0.000	3.715
CHELPG
AIM
ESP

	x	y	z
x	16.715	1.441	0.000
y	1.441	13.039	0.000
z	0.000	0.000	6.319

<r²>	258.171
(<r²>)^1/2	16.068

All results from a given calculation for C5H4N4 (purine)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)