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	hartrees
Energy at 0K	-411.679819
Energy at 298.15K	-411.687439
HF Energy	-411.679819
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3508	56.47
2	A'	3205	3143	3.07
3	A'	3138	3077	26.90
4	A'	3122	3061	24.46
5	A'	1613	1581	59.02
6	A'	1576	1545	61.33
7	A'	1481	1452	23.74
8	A'	1453	1425	2.30
9	A'	1401	1374	37.18
10	A'	1387	1360	15.26
11	A'	1340	1314	47.81
12	A'	1292	1267	42.83
13	A'	1275	1250	18.17
14	A'	1255	1230	35.04
15	A'	1177	1154	6.68
16	A'	1109	1087	4.56
17	A'	1056	1036	15.57
18	A'	927	909	1.40
19	A'	891	874	12.52
20	A'	794	778	11.84
21	A'	649	637	0.47
22	A'	561	550	3.43
23	A'	433	425	11.68
24	A"	950	931	0.46
25	A"	900	882	8.95
26	A"	825	808	5.46
27	A"	779	764	9.78
28	A"	648	635	4.32
29	A"	606	594	24.01
30	A"	501	491	102.92
31	A"	397	390	3.28
32	A"	234	230	0.26
33	A"	220	215	4.01

Atom	x (Å)	y (Å)
N1	-1.851	-1.247
C2	-2.130	0.076
N3	-1.270	1.116
C4	0.000	0.705
C5	0.453	-0.644
C6	-0.556	-1.615
N7	1.846	-0.699
C8	2.217	0.566
N9	1.156	1.463
H10	-3.190	0.338
H11	-0.333	-2.685
H12	3.246	0.915
H13	1.202	2.475

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3520	2.4328	2.6897	2.3812	1.3458	3.7368	4.4535	4.0478	2.0749	2.0907	5.5364	4.8138
C2	1.3520		1.3493	2.2209	2.6816	2.3099	4.0505	4.3748	3.5669	1.0919	3.2941	5.4412	4.1059
N3	2.4328	1.3493		1.3344	2.4628	2.8220	3.6054	3.5301	2.4507	2.0717	3.9140	4.5204	2.8210
C4	2.6897	2.2209	1.3344		1.4234	2.3855	2.3191	2.2217	1.3825	3.2110	3.4060	3.2530	2.1397
C5	2.3812	2.6816	2.4628	1.4234		1.4001	1.3937	2.1394	2.2215	3.7731	2.1865	3.1989	3.2082
C6	1.3458	2.3099	2.8220	2.3855	1.4001		2.5705	3.5280	3.5220	3.2787	1.0930	4.5670	4.4519
N7	3.7368	4.0505	3.6054	2.3191	1.3937	2.5705		1.3183	2.2692	5.1414	2.9477	2.1370	3.2389
C8	4.4535	4.3748	3.5301	2.2217	2.1394	3.5280	1.3183		1.3894	5.4121	4.1315	1.0865	2.1626
N9	4.0478	3.5669	2.4507	1.3825	2.2215	3.5220	2.2692	1.3894		4.4895	4.4068	2.1605	1.0134
H10	2.0749	1.0919	2.0717	3.2110	3.7731	3.2787	5.1414	5.4121	4.4895		4.1592	6.4620	4.8844
H11	2.0907	3.2941	3.9140	3.4060	2.1865	1.0930	2.9477	4.1315	4.4068	4.1592		5.0762	5.3834
H12	5.5364	5.4412	4.5204	3.2530	3.1989	4.5670	2.1370	1.0865	2.1605	6.4620	5.0762		2.5716
H13	4.8138	4.1059	2.8210	2.1397	3.2082	4.4519	3.2389	2.1626	1.0134	4.8844	5.3834	2.5716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.522	N1	C2	H10	115.514
N1	C6	C5	120.209	N1	C6	H11	117.773
C2	N1	C6	117.721	C2	N3	C4	111.764
N3	C2	H10	115.963	N3	C4	C5	126.334
N3	C4	N9	128.953	C4	C5	C6	115.449
C4	C5	N7	110.908	C4	N9	C8	106.610
C4	N9	H13	125.855	C5	C4	N9	104.713
C5	C6	H11	122.018	C5	N7	C8	104.017
C6	C5	N7	133.643	N7	C8	N9	113.753
N7	C8	H12	124.979	C8	N9	H13	127.535
N9	C8	H12	121.268

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B97D3/6-31G*

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	-0.395
2	C	0.145
3	N	-0.466
4	C	0.514
5	C	0.220
6	C	0.021
7	N	-0.481
8	C	0.221
9	N	-0.629
10	H	0.159
11	H	0.166
12	H	0.179
13	H	0.344

	x	y	z	Total
	2.205	2.941	0.000	3.675
CHELPG
AIM
ESP

	x	y	z
x	15.306	1.411	0.000
y	1.411	11.698	0.000
z	0.000	0.000	4.250

<r²>	256.530
(<r²>)^1/2	16.017

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)