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	hartrees
Energy at 0K	-408.011397
Energy at 298.15K	-408.019251
HF Energy	-407.139622
Nuclear repulsion energy	405.366344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3417	114.29
2	A'	3297	3136	1.06
3	A'	3246	3088	16.95
4	A'	3221	3064	9.04
5	A'	1571	1494	45.27
6	A'	1527	1453	14.65
7	A'	1460	1389	15.60
8	A'	1441	1371	33.58
9	A'	1398	1330	7.52
10	A'	1390	1322	26.84
11	A'	1319	1255	3.12
12	A'	1258	1197	74.02
13	A'	1236	1175	41.90
14	A'	1169	1112	40.47
15	A'	1158	1102	17.16
16	A'	1059	1008	9.34
17	A'	1058	1007	6.92
18	A'	930	885	0.06
19	A'	888	845	11.75
20	A'	772	734	8.72
21	A'	660	627	0.96
22	A'	567	539	2.47
23	A'	430	409	14.33
24	A"	993	945	0.60
25	A"	945	899	24.34
26	A"	867	825	7.79
27	A"	826	786	11.14
28	A"	665	632	12.74
29	A"	631	600	50.18
30	A"	616	586	127.15
31	A"	441	420	1.80
32	A"	258	245	1.58
33	A"	232	220	4.21

Atom	x (Å)	y (Å)
N1	-1.837	-1.294
C2	-2.156	0.052
N3	-1.302	1.101
C4	0.000	0.713
C5	0.463	-0.634
C6	-0.530	-1.633
N7	1.873	-0.692
C8	2.222	0.603
N9	1.137	1.504
H10	-3.213	0.283
H11	-0.280	-2.688
H12	3.242	0.949
H13	1.162	2.517

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3831	2.4542	2.7214	2.3937	1.3506	3.7590	4.4812	4.0834	2.0927	2.0903	5.5528	4.8502
C2	1.3831		1.3530	2.2556	2.7081	2.3415	4.0973	4.4133	3.5992	1.0813	3.3208	5.4727	4.1344
N3	2.4542	1.3530		1.3587	2.4753	2.8408	3.6462	3.5595	2.4721	2.0781	3.9245	4.5471	2.8425
C4	2.7214	2.2556	1.3587		1.4247	2.4052	2.3412	2.2251	1.3846	3.2413	3.4128	3.2508	2.1459
C5	2.3937	2.7081	2.4753	1.4247		1.4089	1.4107	2.1503	2.2411	3.7888	2.1844	3.1979	3.2276
C6	1.3506	2.3415	2.8408	2.4052	1.4089		2.5807	3.5461	3.5519	3.2966	1.0845	4.5710	4.4818
N7	3.7590	4.0973	3.6462	2.3412	1.4107	2.5807		1.3410	2.3152	5.1782	2.9360	2.1366	3.2864
C8	4.4812	4.4133	3.5595	2.2251	2.1503	3.5461	1.3410		1.4103	5.4444	4.1342	1.0769	2.1879
N9	4.0834	3.5992	2.4721	1.3846	2.2411	3.5519	2.3152	1.4103		4.5175	4.4245	2.1774	1.0139
H10	2.0927	1.0813	2.0781	3.2413	3.7888	3.2966	5.1782	5.4444	4.5175		4.1750	6.4892	4.9124
H11	2.0903	3.3208	3.9245	3.4128	2.1844	1.0845	2.9360	4.1342	4.4245	4.1750		5.0626	5.4012
H12	5.5528	5.4727	4.5471	3.2508	3.1979	4.5710	2.1366	1.0769	2.1774	6.4892	5.0626		2.6051
H13	4.8502	4.1344	2.8425	2.1459	3.2276	4.4818	3.2864	2.1879	1.0139	4.9124	5.4012	2.6051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.518	N1	C2	H10	115.698
N1	C6	C5	120.317	N1	C6	H11	117.868
C2	N1	C6	117.858	C2	N3	C4	112.570
N3	C2	H10	116.785	N3	C4	C5	125.562
N3	C4	N9	128.616	C4	C5	C6	116.175
C4	C5	N7	111.325	C4	N9	C8	105.517
C4	N9	H13	126.246	C5	C4	N9	105.822
C5	C6	H11	121.815	C5	N7	C8	102.762
C6	C5	N7	132.500	N7	C8	N9	114.574
N7	C8	H12	123.814	C8	N9	H13	128.237
N9	C8	H12	121.612

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)