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	hartrees
Energy at 0K	-410.776960
Energy at 298.15K	-410.784722
HF Energy	-409.465854
Nuclear repulsion energy	411.862451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3449	116.90
2	A'	3301	3110	0.51
3	A'	3248	3060	16.00
4	A'	3229	3043	9.16
5	A'	1677	1580	43.95
6	A'	1645	1549	33.15
7	A'	1531	1443	25.30
8	A'	1517	1429	20.40
9	A'	1467	1382	65.65
10	A'	1445	1362	8.42
11	A'	1414	1332	72.64
12	A'	1366	1287	35.11
13	A'	1347	1269	8.60
14	A'	1301	1226	30.22
15	A'	1222	1152	5.76
16	A'	1139	1073	8.66
17	A'	1120	1055	6.57
18	A'	949	894	0.44
19	A'	921	868	13.09
20	A'	809	763	12.13
21	A'	661	623	0.78
22	A'	571	538	4.14
23	A'	441	415	14.48
24	A"	965	909	0.03
25	A"	904	852	16.02
26	A"	854	804	11.96
27	A"	738	695	3.31
28	A"	666	627	1.12
29	A"	615	580	46.81
30	A"	516	487	105.93
31	A"	414	390	1.61
32	A"	242	228	0.38
33	A"	228	214	3.80

Atom	x (Å)	y (Å)
N1	-1.812	-1.264
C2	-2.106	0.062
N3	-1.275	1.103
C4	0.000	0.705
C5	0.455	-0.625
C6	-0.530	-1.615
N7	1.834	-0.692
C8	2.178	0.579
N9	1.125	1.472
H10	-3.164	0.297
H11	-0.299	-2.677
H12	3.205	0.918
H13	1.165	2.484

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3585	2.4279	2.6766	2.3556	1.3291	3.6912	4.3960	4.0146	2.0652	2.0707	5.4710	4.7869
C2	1.3585		1.3319	2.2016	2.6510	2.3009	4.0114	4.3150	3.5251	1.0842	3.2817	5.3787	4.0696
N3	2.4279	1.3319		1.3355	2.4453	2.8185	3.5904	3.4928	2.4285	2.0539	3.9046	4.4834	2.8034
C4	2.6766	2.2016	1.3355		1.4061	2.3802	2.3061	2.1820	1.3617	3.1902	3.3958	3.2117	2.1263
C5	2.3556	2.6510	2.4453	1.4061		1.3966	1.3810	2.1027	2.2015	3.7345	2.1862	3.1530	3.1893
C6	1.3291	2.3009	2.8185	2.3802	1.3966		2.5382	3.4860	3.5029	3.2547	1.0872	4.5127	4.4359
N7	3.6912	4.0114	3.5904	2.3061	1.3810	2.5382		1.3174	2.2772	5.0952	2.9137	2.1143	3.2462
C8	4.3960	4.3150	3.4928	2.1820	2.1027	3.4860	1.3174		1.3803	5.3498	4.0917	1.0806	2.1576
N9	4.0146	3.5251	2.4285	1.3617	2.2015	3.5029	2.2772	1.3803		4.4474	4.3867	2.1518	1.0131
H10	2.0652	1.0842	2.0539	3.1902	3.7345	3.2547	5.0952	5.3498	4.4474		4.1301	6.3988	4.8499
H11	2.0707	3.2817	3.9046	3.3958	2.1862	1.0872	2.9137	4.0917	4.3867	4.1301		5.0197	5.3649
H12	5.4710	5.3787	4.4834	3.2117	3.1530	4.5127	2.1143	1.0806	2.1518	6.3988	5.0197		2.5719
H13	4.7869	4.0696	2.8034	2.1263	3.1893	4.4359	3.2462	2.1576	1.0131	4.8499	5.3649	2.5719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.954	N1	C2	H10	114.982
N1	C6	C5	119.564	N1	C6	H11	117.598
C2	N1	C6	117.762	C2	N3	C4	111.246
N3	C2	H10	116.063	N3	C4	C5	126.213
N3	C4	N9	128.408	C4	C5	C6	116.261
C4	C5	N7	111.666	C4	N9	C8	105.460
C4	N9	H13	126.484	C5	C4	N9	105.379
C5	C6	H11	122.838	C5	N7	C8	102.353
C6	C5	N7	132.073	N7	C8	N9	115.143
N7	C8	H12	123.388	C8	N9	H13	128.056
N9	C8	H12	121.469

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H4N4 (purine)

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)