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	hartrees
Energy at 0K	-409.529622
Energy at 298.15K	-409.537362
HF Energy	-409.529622
Nuclear repulsion energy	405.167349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3440	57.61
2	A'	3203	3182	1.31
3	A'	3136	3115	20.06
4	A'	3116	3096	15.93
5	A'	1532	1522	45.51
6	A'	1486	1477	26.46
7	A'	1407	1398	13.11
8	A'	1398	1388	24.48
9	A'	1360	1352	9.22
10	A'	1334	1325	15.96
11	A'	1292	1284	10.25
12	A'	1228	1220	24.68
13	A'	1198	1190	67.34
14	A'	1154	1147	28.61
15	A'	1125	1118	14.81
16	A'	1049	1042	3.30
17	A'	1011	1005	17.77
18	A'	904	898	0.77
19	A'	856	851	10.58
20	A'	757	752	9.26
21	A'	643	639	0.63
22	A'	554	550	2.73
23	A'	423	420	12.40
24	A"	984	978	3.05
25	A"	928	922	14.15
26	A"	861	855	1.16
27	A"	835	829	22.48
28	A"	651	646	17.13
29	A"	619	615	116.72
30	A"	614	610	26.31
31	A"	430	427	2.28
32	A"	250	248	0.75
33	A"	235	234	5.05

Atom	x (Å)	y (Å)
N1	-1.847	-1.282
C2	-2.155	0.062
N3	-1.296	1.107
C4	0.000	0.715
C5	0.460	-0.638
C6	-0.543	-1.629
N7	1.869	-0.699
C8	2.232	0.588
N9	1.147	1.497
H10	-3.217	0.302
H11	-0.294	-2.692
H12	3.260	0.927
H13	1.179	2.516

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3789	2.4521	2.7205	2.3956	1.3496	3.7620	4.4872	4.0851	2.0942	2.0973	5.5646	4.8568
C2	1.3789		1.3529	2.2520	2.7073	2.3365	4.0958	4.4184	3.6005	1.0887	3.3234	5.4838	4.1404
N3	2.4521	1.3529		1.3545	2.4763	2.8385	3.6449	3.5664	2.4744	2.0827	3.9289	4.5600	2.8487
C4	2.7205	2.2520	1.3545		1.4292	2.4065	2.3439	2.2355	1.3881	3.2435	3.4193	3.2669	2.1530
C5	2.3956	2.7073	2.4763	1.4292		1.4104	1.4105	2.1544	2.2426	3.7954	2.1877	3.2077	3.2352
C6	1.3496	2.3365	2.8385	2.4065	1.4104		2.5856	3.5519	3.5538	3.2984	1.0910	4.5825	4.4892
N7	3.7620	4.0958	3.6449	2.3439	1.4105	2.5856		1.3367	2.3115	5.1839	2.9413	2.1397	3.2883
C8	4.4872	4.4184	3.5664	2.2355	2.1544	3.5519	1.3367		1.4154	5.4564	4.1394	1.0827	2.1970
N9	4.0851	3.6005	2.4744	1.3881	2.2426	3.5538	2.3115	1.4154		4.5248	4.4294	2.1883	1.0199
H10	2.0942	1.0887	2.0827	3.2435	3.7954	3.2984	5.1839	5.4564	4.5248		4.1838	6.5072	4.9227
H11	2.0973	3.3234	3.9289	3.4193	2.1877	1.0910	2.9413	4.1394	4.4294	4.1838		5.0722	5.4123
H12	5.5646	5.4838	4.5600	3.2669	3.2077	4.5825	2.1397	1.0827	2.1883	6.5072	5.0722		2.6179
H13	4.8568	4.1404	2.8487	2.1530	3.2352	4.4892	3.2883	2.1970	1.0199	4.9227	5.4123	2.6179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.696	N1	C2	H10	115.637
N1	C6	C5	120.431	N1	C6	H11	118.100
C2	N1	C6	117.815	C2	N3	C4	112.563
N3	C2	H10	116.667	N3	C4	C5	125.617
N3	C4	N9	128.888	C4	C5	C6	115.878
C4	C5	N7	111.255	C4	N9	C8	105.759
C4	N9	H13	126.095	C5	C4	N9	105.495
C5	C6	H11	121.469	C5	N7	C8	103.261
C6	C5	N7	132.867	N7	C8	N9	114.230
N7	C8	H12	124.009	C8	N9	H13	128.146
N9	C8	H12	121.761

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: BLYP/3-21G*

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	-0.471
2	C	0.167
3	N	-0.527
4	C	0.581
5	C	0.145
6	C	0.080
7	N	-0.507
8	C	0.264
9	N	-0.688
10	H	0.209
11	H	0.209
12	H	0.217
13	H	0.322

	x	y	z	Total
	2.122	3.043	0.000	3.710
CHELPG
AIM
ESP

	x	y	z
x	14.612	1.459	0.000
y	1.459	10.940	0.000
z	0.000	0.000	3.212

<r²>	262.171
(<r²>)^1/2	16.192

All results from a given calculation for C5H4N4 (purine)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)