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	hartrees
Energy at 0K	-410.933330
Energy at 298.15K	-410.940115
HF Energy	-409.584323
Nuclear repulsion energy	412.582099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3480	115.95
2	A'	3293	3122	0.28
3	A'	3241	3073	11.12
4	A'	3223	3055	8.23
5	A'	1652	1566	45.81
6	A'	1620	1536	35.19
7	A'	1509	1430	27.46
8	A'	1497	1419	9.56
9	A'	1448	1372	75.96
10	A'	1430	1355	8.76
11	A'	1385	1312	59.56
12	A'	1344	1274	37.62
13	A'	1331	1261	19.33
14	A'	1289	1222	33.07
15	A'	1213	1149	3.52
16	A'	1127	1068	9.02
17	A'	1104	1046	8.84
18	A'	949	899	0.07
19	A'	922	874	11.06
20	A'	806	764	9.75
21	A'	661	626	0.42
22	A'	572	542	2.96
23	A'	444	421	14.36
24	A"	863	818	0.22
25	A"	809	766	9.35
26	A"	794	753	28.83
27	A"	634	601	0.86
28	A"	617	585	9.93
29	A"	473	448	41.98
30	A"	338	320	9.09
31	A"	241	229	62.78
32	A"	169	160	0.93
33	A"	35	34	0.56

Atom	x (Å)	y (Å)
N1	-1.811	-1.262
C2	-2.103	0.063
N3	-1.273	1.101
C4	0.000	0.704
C5	0.454	-0.625
C6	-0.531	-1.612
N7	1.833	-0.692
C8	2.177	0.578
N9	1.125	1.471
H10	-3.157	0.298
H11	-0.301	-2.670
H12	3.200	0.914
H13	1.166	2.479

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3571	2.4240	2.6731	2.3523	1.3266	3.6879	4.3916	4.0110	2.0608	2.0645	5.4625	4.7808
C2	1.3571		1.3292	2.1984	2.6473	2.2971	4.0074	4.3105	3.5213	1.0801	3.2740	5.3704	4.0645
N3	2.4240	1.3292		1.3335	2.4413	2.8129	3.5861	3.4892	2.4259	2.0483	3.8949	4.4767	2.8009
C4	2.6731	2.1984	1.3335		1.4041	2.3763	2.3037	2.1804	1.3613	3.1832	3.3879	3.2066	2.1235
C5	2.3523	2.6473	2.4413	1.4041		1.3944	1.3809	2.1013	2.2008	3.7267	2.1804	3.1477	3.1844
C6	1.3266	2.2971	2.8129	2.3763	1.3944		2.5367	3.4825	3.4998	3.2472	1.0831	4.5053	4.4290
N7	3.6879	4.0074	3.5861	2.3037	1.3809	2.5367		1.3152	2.2760	5.0871	2.9100	2.1084	3.2402
C8	4.3916	4.3105	3.4892	2.1804	2.1013	3.4825	1.3152		1.3804	5.3412	4.0853	1.0767	2.1535
N9	4.0110	3.5213	2.4259	1.3613	2.2008	3.4998	2.2760	1.3804		4.4396	4.3802	2.1488	1.0086
H10	2.0608	1.0801	2.0483	3.1832	3.7267	3.2472	5.0871	5.3412	4.4396		4.1193	6.3866	4.8418
H11	2.0645	3.2740	3.8949	3.3879	2.1804	1.0831	2.9100	4.0853	4.3802	4.1193		5.0100	5.3543
H12	5.4625	5.3704	4.4767	3.2066	3.1477	4.5053	2.1084	1.0767	2.1488	6.3866	5.0100		2.5669
H13	4.7808	4.0645	2.8009	2.1235	3.1844	4.4290	3.2402	2.1535	1.0086	4.8418	5.3543	2.5669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.932	N1	C2	H10	114.992
N1	C6	C5	119.632	N1	C6	H11	117.557
C2	N1	C6	117.720	C2	N3	C4	111.308
N3	C2	H10	116.076	N3	C4	C5	126.173
N3	C4	N9	128.368	C4	C5	C6	116.234
C4	C5	N7	111.624	C4	N9	C8	105.359
C4	N9	H13	126.634	C5	C4	N9	105.459
C5	C6	H11	122.811	C5	N7	C8	102.382
C6	C5	N7	132.142	N7	C8	N9	115.177
N7	C8	H12	123.333	C8	N9	H13	128.008
N9	C8	H12	121.490

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)