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	hartrees
Energy at 0K	-411.760501
Energy at 298.15K	-411.753801
HF Energy	-411.971097
Nuclear repulsion energy	412.745232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3534	83.77
2	A'	3243	3129	0.68
3	A'	3176	3065	16.30
4	A'	3164	3054	15.91
5	A'	1650	1593	65.92
6	A'	1612	1556	75.10
7	A'	1524	1471	23.64
8	A'	1483	1431	3.34
9	A'	1428	1378	47.69
10	A'	1412	1363	23.11
11	A'	1367	1319	56.53
12	A'	1316	1270	26.74
13	A'	1295	1250	2.24
14	A'	1278	1233	50.80
15	A'	1204	1162	6.76
16	A'	1133	1094	5.26
17	A'	1082	1044	13.92
18	A'	945	912	1.98
19	A'	910	878	13.36
20	A'	807	778	15.00
21	A'	660	636	0.55
22	A'	570	550	3.89
23	A'	445	430	11.60
24	A"	1005	970	0.53
25	A"	953	920	5.22
26	A"	885	854	3.43
27	A"	833	804	9.53
28	A"	669	646	7.75
29	A"	628	606	19.65
30	A"	531	513	91.58
31	A"	424	409	3.78
32	A"	249	240	0.55
33	A"	236	228	3.81

Atom	x (Å)	y (Å)
N1	-1.817	-1.253
C2	-2.102	0.068
N3	-1.270	1.100
C4	0.000	0.703
C5	0.451	-0.627
C6	-0.541	-1.607
N7	1.833	-0.690
C8	2.184	0.568
N9	1.130	1.466
H10	-3.159	0.308
H11	-0.314	-2.669
H12	3.210	0.902
H13	1.174	2.471

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3516	2.4165	2.6695	2.3521	1.3242	3.6931	4.3956	4.0093	2.0588	2.0646	5.4687	4.7768
C2	1.3516		1.3264	2.1958	2.6453	2.2899	4.0076	4.3149	3.5211	1.0837	3.2692	5.3766	4.0633
N3	2.4165	1.3264		1.3304	2.4376	2.8040	3.5824	3.4943	2.4270	2.0487	3.8888	4.4836	2.8020
C4	2.6695	2.1958	1.3304		1.4036	2.3721	2.3023	2.1880	1.3633	3.1833	3.3864	3.2158	2.1229
C5	2.3521	2.6453	2.4376	1.4036		1.3940	1.3842	2.1052	2.2000	3.7282	2.1809	3.1541	3.1814
C6	1.3242	2.2899	2.8040	2.3721	1.3940		2.5448	3.4861	3.4975	3.2438	1.0860	4.5119	4.4242
N7	3.6931	4.0076	3.5824	2.3023	1.3842	2.5448		1.3059	2.2677	5.0908	2.9202	2.1042	3.2292
C8	4.3956	4.3149	3.4943	2.1880	2.1052	3.4861	1.3059		1.3847	5.3489	4.0888	1.0786	2.1545
N9	4.0093	3.5211	2.4270	1.3633	2.2000	3.4975	2.2677	1.3847		4.4420	4.3797	2.1550	1.0064
H10	2.0588	1.0837	2.0487	3.1833	3.7282	3.2438	5.0908	5.3489	4.4420		4.1177	6.3959	4.8430
H11	2.0646	3.2692	3.8888	3.3864	2.1809	1.0860	2.9202	4.0888	4.3797	4.1177		5.0166	5.3515
H12	5.4687	5.3766	4.4836	3.2158	3.1541	4.5119	2.1042	1.0786	2.1550	6.3959	5.0166		2.5703
H13	4.7768	4.0633	2.8020	2.1229	3.1814	4.4242	3.2292	2.1545	1.0064	4.8430	5.3515	2.5703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.657	N1	C2	H10	115.717
N1	C6	C5	119.941	N1	C6	H11	118.083
C2	N1	C6	118.223	C2	N3	C4	112.783
N3	C2	H10	116.626	N3	C4	C5	125.529
N3	C4	N9	129.044	C4	C5	C6	115.867
C4	C5	N7	110.144	C4	N9	C8	106.173
C4	N9	H13	126.436	C5	C4	N9	105.427
C5	C6	H11	121.976	C5	N7	C8	104.621
C6	C5	N7	133.989	N7	C8	N9	113.635
N7	C8	H12	125.161	C8	N9	H13	127.391
N9	C8	H12	121.204

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: G4

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	-0.260
2	C	0.056
3	N	-0.353
4	C	0.410
5	C	0.213
6	C	-0.067
7	N	-0.328
8	C	0.021
9	N	-0.371
10	H	0.120
11	H	0.130
12	H	0.148
13	H	0.280

	x	y	z	Total
	2.160	2.897	0.000	3.614
CHELPG
AIM
ESP

<r²>	253.351
(<r²>)^1/2	15.917

All results from a given calculation for C5H4N4 (purine)

using model chemistry: G4

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)