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	hartrees
Energy at 0K	-411.699683
Energy at 298.15K	-411.707713
HF Energy	-411.699683
Nuclear repulsion energy	410.519871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3732	3533	96.03
2	A'	3342	3163	0.15
3	A'	3288	3113	12.12
4	A'	3264	3089	8.17
5	A'	1676	1587	61.35
6	A'	1632	1545	48.94
7	A'	1526	1445	40.39
8	A'	1495	1415	3.09
9	A'	1455	1377	20.30
10	A'	1435	1358	27.35
11	A'	1383	1309	59.28
12	A'	1334	1263	31.33
13	A'	1316	1245	3.73
14	A'	1291	1222	58.74
15	A'	1215	1150	3.35
16	A'	1137	1076	7.40
17	A'	1114	1054	16.18
18	A'	962	911	0.38
19	A'	913	864	11.86
20	A'	812	769	11.89
21	A'	670	634	0.33
22	A'	575	544	3.61
23	A'	446	423	15.34
24	A"	1008	954	0.75
25	A"	958	907	19.10
26	A"	904	855	2.82
27	A"	825	781	20.12
28	A"	683	647	171.55
29	A"	674	638	13.04
30	A"	633	599	17.33
31	A"	439	416	0.61
32	A"	258	244	2.29
33	A"	236	224	3.55

Atom	x (Å)	y (Å)
N1	-1.816	-1.269
C2	-2.128	0.056
N3	-1.283	1.091
C4	0.000	0.705
C5	0.455	-0.627
C6	-0.527	-1.619
N7	1.846	-0.680
C8	2.196	0.590
N9	1.126	1.478
H10	-3.180	0.287
H11	-0.291	-2.674
H12	3.216	0.927
H13	1.158	2.483

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3612	2.4195	2.6822	2.3597	1.3352	3.7089	4.4220	4.0253	2.0698	2.0733	5.4900	4.7873
C2	1.3612		1.3361	2.2244	2.6715	2.3167	4.0412	4.3568	3.5511	1.0778	3.2904	5.4142	4.0844
N3	2.4195	1.3361		1.3395	2.4439	2.8135	3.5951	3.5149	2.4399	2.0608	3.8937	4.5018	2.8094
C4	2.6822	2.2244	1.3395		1.4081	2.3834	2.3077	2.1994	1.3661	3.2076	3.3921	3.2238	2.1214
C5	2.3597	2.6715	2.4439	1.4081		1.3959	1.3920	2.1248	2.2100	3.7487	2.1789	3.1683	3.1887
C6	1.3352	2.3167	2.8135	2.3834	1.3959		2.5525	3.5071	3.5111	3.2670	1.0813	4.5270	4.4346
N7	3.7089	4.0412	3.5951	2.3077	1.3920	2.5525		1.3173	2.2747	5.1185	2.9237	2.1112	3.2366
C8	4.4220	4.3568	3.5149	2.1994	2.1248	3.5071	1.3173		1.3905	5.3852	4.1045	1.0738	2.1590
N9	4.0253	3.5511	2.4399	1.3661	2.2100	3.5111	2.2747	1.3905		4.4682	4.3879	2.1614	1.0052
H10	2.0698	1.0778	2.0608	3.2076	3.7487	3.2670	5.1185	5.3852	4.4682		4.1373	6.4283	4.8619
H11	2.0733	3.2904	3.8937	3.3921	2.1789	1.0813	2.9237	4.1045	4.3879	4.1373		5.0270	5.3570
H12	5.4900	5.4142	4.5018	3.2238	3.1683	4.5270	2.1112	1.0738	2.1614	6.4283	5.0270		2.5806
H13	4.7873	4.0844	2.8094	2.1214	3.1887	4.4346	3.2366	2.1590	1.0052	4.8619	5.3570	2.5806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.533	N1	C2	H10	115.634
N1	C6	C5	119.521	N1	C6	H11	117.801
C2	N1	C6	118.447	C2	N3	C4	112.480
N3	C2	H10	116.833	N3	C4	C5	125.599
N3	C4	N9	128.794	C4	C5	C6	116.419
C4	C5	N7	111.007	C4	N9	C8	105.851
C4	N9	H13	126.247	C5	C4	N9	105.607
C5	C6	H11	122.677	C5	N7	C8	103.270
C6	C5	N7	132.574	N7	C8	N9	114.265
N7	C8	H12	123.680	C8	N9	H13	127.903
N9	C8	H12	122.055

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: mPW1PW91/6-31G

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	-0.403
2	C	0.097
3	N	-0.368
4	C	0.445
5	C	0.077
6	C	0.055
7	N	-0.420
8	C	0.261
9	N	-0.757
10	H	0.205
11	H	0.213
12	H	0.224
13	H	0.372

	x	y	z	Total
	2.255	3.113	0.000	3.844
CHELPG
AIM
ESP

	x	y	z
x	14.384	1.328	0.000
y	1.328	11.178	0.000
z	0.000	0.000	3.862

<r²>	256.572
(<r²>)^1/2	16.018

All results from a given calculation for C5H4N4 (purine)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)