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	hartrees
Energy at 0K	-411.824432
Energy at 298.15K	-411.832373
HF Energy	-411.824432
Nuclear repulsion energy	414.909515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3551	95.09
2	A'	3267	3129	0.79
3	A'	3200	3065	16.16
4	A'	3190	3055	16.00
5	A'	1689	1618	67.32
6	A'	1652	1582	82.44
7	A'	1560	1494	27.08
8	A'	1510	1446	2.88
9	A'	1455	1394	69.56
10	A'	1432	1371	24.95
11	A'	1389	1330	59.12
12	A'	1335	1279	13.21
13	A'	1328	1272	13.09
14	A'	1298	1243	32.63
15	A'	1217	1165	7.03
16	A'	1155	1106	5.66
17	A'	1101	1054	11.72
18	A'	949	909	1.56
19	A'	914	875	12.63
20	A'	815	781	15.83
21	A'	658	630	0.55
22	A'	567	543	4.58
23	A'	448	429	12.19
24	A"	1015	972	0.42
25	A"	962	922	5.66
26	A"	901	863	3.77
27	A"	837	802	9.31
28	A"	673	644	6.18
29	A"	631	604	23.49
30	A"	552	529	91.64
31	A"	423	405	2.63
32	A"	248	238	0.30
33	A"	237	227	4.27

Atom	x (Å)	y (Å)
N1	-1.805	-1.249
C2	-2.092	0.066
N3	-1.265	1.094
C4	0.000	0.698
C5	0.449	-0.623
C6	-0.536	-1.602
N7	1.825	-0.683
C8	2.172	0.569
N9	1.122	1.459
H10	-3.148	0.304
H11	-0.311	-2.663
H12	3.197	0.902
H13	1.165	2.462

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3456	2.4047	2.6551	2.3396	1.3178	3.6740	4.3731	3.9880	2.0528	2.0574	5.4451	4.7529
C2	1.3456		1.3198	2.1854	2.6329	2.2812	3.9878	4.2935	3.5030	1.0823	3.2587	5.3545	4.0431
N3	2.4047	1.3198		1.3254	2.4266	2.7934	3.5647	3.4767	2.4146	2.0419	3.8766	4.4658	2.7880
C4	2.6551	2.1854	1.3254		1.3958	2.3619	2.2888	2.1758	1.3559	3.1722	3.3756	3.2034	2.1136
C5	2.3396	2.6329	2.4266	1.3958		1.3886	1.3771	2.0954	2.1889	3.7145	2.1767	3.1429	3.1670
C6	1.3178	2.2812	2.7934	2.3619	1.3886		2.5332	3.4710	3.4817	3.2336	1.0844	4.4951	4.4054
N7	3.6740	3.9878	3.5647	2.2888	1.3771	2.5332		1.2998	2.2552	5.0697	2.9123	2.0968	3.2135
C8	4.3731	4.2935	3.4767	2.1758	2.0954	3.4710	1.2998		1.3766	5.3262	4.0760	1.0776	2.1437
N9	3.9880	3.5030	2.4146	1.3559	2.1889	3.4817	2.2552	1.3766		4.4231	4.3645	2.1484	1.0031
H10	2.0528	1.0823	2.0419	3.1722	3.7145	3.2336	5.0697	5.3262	4.4231		4.1050	6.3726	4.8221
H11	2.0574	3.2587	3.8766	3.3756	2.1767	1.0844	2.9123	4.0760	4.3645	4.1050		5.0017	5.3330
H12	5.4451	5.3545	4.4658	3.2034	3.1429	4.4951	2.0968	1.0776	2.1484	6.3726	5.0017		2.5613
H13	4.7529	4.0431	2.7880	2.1136	3.1670	4.4054	3.2135	2.1437	1.0031	4.8221	5.3330	2.5613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.895	N1	C2	H10	115.020
N1	C6	C5	119.623	N1	C6	H11	117.519
C2	N1	C6	117.854	C2	N3	C4	111.412
N3	C2	H10	116.084	N3	C4	C5	126.166
N3	C4	N9	128.445	C4	C5	C6	116.049
C4	C5	N7	111.268	C4	N9	C8	105.547
C4	N9	H13	126.615	C5	C4	N9	105.390
C5	C6	H11	122.858	C5	N7	C8	102.991
C6	C5	N7	132.683	N7	C8	N9	114.804
N7	C8	H12	123.491	C8	N9	H13	127.838
N9	C8	H12	121.704

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B1B95/6-31G(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	-0.296
2	C	0.074
3	N	-0.384
4	C	0.463
5	C	0.199
6	C	-0.051
7	N	-0.355
8	C	0.044
9	N	-0.426
10	H	0.134
11	H	0.143
12	H	0.159
13	H	0.295

	x	y	z	Total
	2.151	2.908	0.000	3.617
CHELPG
AIM
ESP

	x	y	z
x	14.866	1.339	0.000
y	1.339	11.525	0.000
z	0.000	0.000	4.949

<r²>	250.696
(<r²>)^1/2	15.833

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)