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	hartrees
Energy at 0K	-411.849844
Energy at 298.15K	-411.857483
HF Energy	-411.849844
Nuclear repulsion energy	407.695540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3516	56.35
2	A'	3156	3161	0.94
3	A'	3085	3090	19.32
4	A'	3073	3077	20.57
5	A'	1577	1580	49.37
6	A'	1545	1548	54.57
7	A'	1447	1450	20.93
8	A'	1420	1422	2.29
9	A'	1367	1369	43.44
10	A'	1354	1357	10.84
11	A'	1307	1309	47.89
12	A'	1262	1264	28.52
13	A'	1247	1249	18.28
14	A'	1224	1226	28.50
15	A'	1157	1159	7.41
16	A'	1084	1085	5.13
17	A'	1027	1029	13.38
18	A'	910	911	1.63
19	A'	877	879	11.62
20	A'	777	778	11.61
21	A'	636	637	0.57
22	A'	551	552	3.16
23	A'	428	429	10.73
24	A"	950	951	0.48
25	A"	898	900	7.56
26	A"	827	829	4.85
27	A"	787	789	8.04
28	A"	641	642	2.77
29	A"	604	605	22.47
30	A"	508	509	72.45
31	A"	400	401	3.21
32	A"	235	236	0.65
33	A"	224	225	3.69

Atom	x (Å)	y (Å)
N1	-1.838	-1.271
C2	-2.127	0.067
N3	-1.285	1.115
C4	0.000	0.713
C5	0.458	-0.634
C6	-0.546	-1.627
N7	1.855	-0.700
C8	2.209	0.576
N9	1.142	1.485
H10	-3.199	0.310
H11	-0.313	-2.703
H12	3.248	0.916
H13	1.185	2.504

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3689	2.4494	2.7049	2.3834	1.3408	3.7368	4.4487	4.0595	2.0857	2.0921	5.5368	4.8368
C2	1.3689		1.3440	2.2226	2.6786	2.3170	4.0545	4.3650	3.5628	1.0991	3.3111	5.4415	4.1118
N3	2.4494	1.3440		1.3463	2.4697	2.8395	3.6265	3.5348	2.4547	2.0760	3.9399	4.5376	2.8339
C4	2.7049	2.2226	1.3463		1.4233	2.4025	2.3317	2.2128	1.3784	3.2238	3.4306	3.2546	2.1478
C5	2.3834	2.6786	2.4697	1.4233		1.4116	1.3977	2.1281	2.2272	3.7770	2.2080	3.1915	3.2218
C6	1.3408	2.3170	2.8395	2.4025	1.4116		2.5727	3.5268	3.5401	3.2847	1.1014	4.5670	4.4789
N7	3.7368	4.0545	3.6265	2.3317	1.3977	2.5727		1.3249	2.2992	5.1531	2.9514	2.1340	3.2740
C8	4.4487	4.3650	3.5348	2.2128	2.1281	3.5268	1.3249		1.4017	5.4136	4.1370	1.0937	2.1829
N9	4.0595	3.5628	2.4547	1.3784	2.2272	3.5401	2.2992	1.4017		4.4965	4.4341	2.1824	1.0198
H10	2.0857	1.0991	2.0760	3.2238	3.7770	3.2847	5.1531	5.4136	4.4965		4.1719	6.4752	4.9020
H11	2.0921	3.3111	3.9399	3.4306	2.2080	1.1014	2.9514	4.1370	4.4341	4.1719		5.0775	5.4188
H12	5.5368	5.4415	4.5376	3.2546	3.1915	4.5670	2.1340	1.0937	2.1824	6.4752	5.0775		2.6041
H13	4.8368	4.1118	2.8339	2.1478	3.2218	4.4789	3.2740	2.1829	1.0198	4.9020	5.4188	2.6041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.068	N1	C2	H10	114.927
N1	C6	C5	119.962	N1	C6	H11	117.557
C2	N1	C6	117.533	C2	N3	C4	111.406
N3	C2	H10	116.004	N3	C4	C5	126.159
N3	C4	N9	128.548	C4	C5	C6	115.871
C4	C5	N7	111.495	C4	N9	C8	105.482
C4	N9	H13	126.517	C5	C4	N9	105.294
C5	C6	H11	122.480	C5	N7	C8	102.792
C6	C5	N7	132.633	N7	C8	N9	114.938
N7	C8	H12	123.572	C8	N9	H13	128.001
N9	C8	H12	121.490

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: BLYP/cc-pVDZ

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	-0.148
2	C	0.104
3	N	-0.158
4	C	0.126
5	C	0.014
6	C	0.098
7	N	-0.173
8	C	0.133
9	N	-0.047
10	H	-0.012
11	H	-0.016
12	H	-0.004
13	H	0.085

	x	y	z	Total
	2.140	2.917	0.000	3.618
CHELPG
AIM
ESP

	x	y	z
x	15.887	1.537	0.000
y	1.537	12.103	0.000
z	0.000	0.000	4.653

<r²>	259.051
(<r²>)^1/2	16.095

All results from a given calculation for C5H4N4 (purine)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)