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	hartrees
Energy at 0K	-410.817371
Energy at 298.15K	-410.824979
HF Energy	-409.487052
Nuclear repulsion energy	411.344747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3537	106.42
2	A'	3320	3139	0.59
3	A'	3269	3091	12.37
4	A'	3253	3076	9.41
5	A'	1693	1600	77.42
6	A'	1660	1570	93.80
7	A'	1574	1488	34.96
8	A'	1522	1439	13.65
9	A'	1464	1384	86.89
10	A'	1451	1371	6.29
11	A'	1394	1317	56.03
12	A'	1343	1270	19.14
13	A'	1314	1243	7.78
14	A'	1251	1183	54.52
15	A'	1226	1159	2.38
16	A'	1143	1081	7.92
17	A'	1106	1045	18.12
18	A'	955	903	0.01
19	A'	922	872	12.84
20	A'	813	768	12.44
21	A'	664	628	0.12
22	A'	574	542	2.57
23	A'	446	421	13.68
24	A"	993	939	0.07
25	A"	915	865	14.40
26	A"	881	833	12.53
27	A"	680	643	12.30
28	A"	644	609	0.32
29	A"	586	554	23.50
30	A"	436	412	96.99
31	A"	382	361	13.29
32	A"	226	214	0.70
33	A"	201	190	5.50

Atom	x (Å)	y (Å)
N1	-1.819	-1.265
C2	-2.110	0.063
N3	-1.278	1.102
C4	0.000	0.703
C5	0.453	-0.623
C6	-0.536	-1.613
N7	1.843	-0.687
C8	2.188	0.575
N9	1.128	1.472
H10	-3.163	0.299
H11	-0.306	-2.671
H12	3.210	0.911
H13	1.169	2.478

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3589	2.4278	2.6802	2.3616	1.3302	3.7079	4.4096	4.0219	2.0613	2.0657	5.4800	4.7893
C2	1.3589		1.3311	2.2048	2.6530	2.2989	4.0234	4.3280	3.5310	1.0793	3.2749	5.3869	4.0720
N3	2.4278	1.3311		1.3386	2.4434	2.8142	3.5975	3.5054	2.4341	2.0492	3.8955	4.4917	2.8070
C4	2.6802	2.2048	1.3386		1.4012	2.3770	2.3089	2.1915	1.3649	3.1888	3.3875	3.2166	2.1251
C5	2.3616	2.6530	2.4434	1.4012		1.3992	1.3915	2.1083	2.2004	3.7316	2.1839	3.1549	3.1823
C6	1.3302	2.2989	2.8142	2.3770	1.3992		2.5525	3.4936	3.5044	3.2490	1.0825	4.5166	4.4316
N7	3.7079	4.0234	3.5975	2.3089	1.3915	2.5525		1.3090	2.2744	5.1023	2.9242	2.1033	3.2365
C8	4.4096	4.3280	3.5054	2.1915	2.1083	3.4936	1.3090		1.3879	5.3580	4.0932	1.0758	2.1584
N9	4.0219	3.5310	2.4341	1.3649	2.2004	3.5044	2.2744	1.3879		4.4485	4.3833	2.1559	1.0073
H10	2.0613	1.0793	2.0492	3.1888	3.7316	3.2490	5.1023	5.3580	4.4485		4.1205	6.4023	4.8490
H11	2.0657	3.2749	3.8955	3.3875	2.1839	1.0825	2.9242	4.0932	4.3833	4.1205		5.0190	5.3555
H12	5.4800	5.3869	4.4917	3.2166	3.1549	4.5166	2.1033	1.0758	2.1559	6.4023	5.0190		2.5732
H13	4.7893	4.0720	2.8070	2.1251	3.1823	4.4316	3.2365	2.1584	1.0073	4.8490	5.3555	2.5732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.985	N1	C2	H10	114.953
N1	C6	C5	119.800	N1	C6	H11	117.422
C2	N1	C6	117.498	C2	N3	C4	111.355
N3	C2	H10	116.062	N3	C4	C5	126.194
N3	C4	N9	128.409	C4	C5	C6	116.167
C4	C5	N7	111.531	C4	N9	C8	105.517
C4	N9	H13	126.572	C5	C4	N9	105.396
C5	C6	H11	122.777	C5	N7	C8	102.602
C6	C5	N7	132.302	N7	C8	N9	114.953
N7	C8	H12	123.460	C8	N9	H13	127.910
N9	C8	H12	121.587

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: QCISD/6-31+G**

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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All results from a given calculation for C5H4N4 (purine)

using model chemistry: QCISD/6-31+G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)