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	hartrees
Energy at 0K	-411.880065
Energy at 298.15K	-411.888014
HF Energy	-411.880065
Nuclear repulsion energy	414.222561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3542	95.55
2	A'	3268	3120	0.49
3	A'	3201	3056	14.84
4	A'	3192	3047	15.02
5	A'	1684	1608	67.30
6	A'	1646	1571	81.48
7	A'	1554	1484	25.74
8	A'	1506	1438	3.15
9	A'	1452	1386	60.46
10	A'	1432	1367	24.33
11	A'	1387	1324	62.20
12	A'	1334	1273	12.64
13	A'	1326	1266	15.11
14	A'	1297	1238	34.39
15	A'	1217	1162	7.38
16	A'	1153	1100	5.67
17	A'	1100	1051	12.55
18	A'	952	909	1.84
19	A'	918	876	12.91
20	A'	816	779	15.56
21	A'	663	633	0.52
22	A'	572	546	4.33
23	A'	448	428	12.12
24	A"	1014	968	0.44
25	A"	962	919	6.11
26	A"	899	858	3.90
27	A"	839	801	9.85
28	A"	675	644	7.05
29	A"	632	604	21.90
30	A"	545	521	93.45
31	A"	425	405	3.25
32	A"	249	238	0.38
33	A"	237	226	4.39

Atom	x (Å)	y (Å)
N1	-1.809	-1.249
C2	-2.092	0.067
N3	-1.265	1.097
C4	0.000	0.700
C5	0.450	-0.624
C6	-0.538	-1.603
N7	1.827	-0.687
C8	2.173	0.567
N9	1.124	1.460
H10	-3.149	0.307
H11	-0.313	-2.665
H12	3.199	0.900
H13	1.168	2.463

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3465	2.4088	2.6591	2.3435	1.3193	3.6791	4.3769	3.9926	2.0532	2.0591	5.4497	4.7586
C2	1.3465		1.3214	2.1859	2.6344	2.2815	3.9911	4.2949	3.5048	1.0830	3.2599	5.3564	4.0460
N3	2.4088	1.3214		1.3257	2.4297	2.7962	3.5696	3.4788	2.4159	2.0429	3.8803	4.4679	2.7900
C4	2.6591	2.1859	1.3257		1.3985	2.3646	2.2937	2.1774	1.3568	3.1729	3.3790	3.2052	2.1151
C5	2.3435	2.6344	2.4297	1.3985		1.3902	1.3787	2.0954	2.1908	3.7168	2.1782	3.1437	3.1701
C6	1.3193	2.2815	2.7962	2.3646	1.3902		2.5360	3.4727	3.4846	3.2345	1.0852	4.4977	4.4094
N7	3.6791	3.9911	3.5696	2.2937	1.3787	2.5360		1.3011	2.2593	5.0737	2.9141	2.0981	3.2184
C8	4.3769	4.2949	3.4788	2.1774	2.0954	3.4727	1.3011		1.3781	5.3282	4.0777	1.0783	2.1462
N9	3.9926	3.5048	2.4159	1.3568	2.1908	3.4846	2.2593	1.3781		4.4252	4.3679	2.1493	1.0041
H10	2.0532	1.0830	2.0429	3.1729	3.7168	3.2345	5.0737	5.3282	4.4252		4.1070	6.3751	4.8251
H11	2.0591	3.2599	3.8803	3.3790	2.1782	1.0852	2.9141	4.0777	4.3679	4.1070		5.0045	5.3375
H12	5.4497	5.3564	4.4679	3.2052	3.1437	4.4977	2.0981	1.0783	2.1493	6.3751	5.0045		2.5626
H13	4.7586	4.0460	2.7900	2.1151	3.1701	4.4094	3.2184	2.1462	1.0041	4.8251	5.3375	2.5626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.075	N1	C2	H10	114.933
N1	C6	C5	119.720	N1	C6	H11	117.486
C2	N1	C6	117.695	C2	N3	C4	111.330
N3	C2	H10	115.992	N3	C4	C5	126.204
N3	C4	N9	128.472	C4	C5	C6	115.975
C4	C5	N7	111.359	C4	N9	C8	105.526
C4	N9	H13	126.605	C5	C4	N9	105.324
C5	C6	H11	122.794	C5	N7	C8	102.841
C6	C5	N7	132.665	N7	C8	N9	114.950
N7	C8	H12	123.449	C8	N9	H13	127.868
N9	C8	H12	121.601

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.297
2	C	0.057
3	N	-0.389
4	C	0.469
5	C	0.197
6	C	-0.062
7	N	-0.358
8	C	0.025
9	N	-0.428
10	H	0.150
11	H	0.159
12	H	0.174
13	H	0.304

	x	y	z	Total
	2.170	2.921	0.000	3.639
CHELPG
AIM
ESP

	x	y	z
x	14.916	1.351	0.000
y	1.351	11.557	0.000
z	0.000	0.000	4.979

<r²>	251.461
(<r²>)^1/2	15.858

All results from a given calculation for C5H4N4 (purine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)