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	hartrees
Energy at 0K	-410.571814
Energy at 298.15K	-410.580005
HF Energy	-409.552279
Nuclear repulsion energy	416.177828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3863	3589	108.30
2	A'	3381	3142	1.89
3	A'	3338	3101	19.12
4	A'	3322	3086	14.17
5	A'	1788	1661	92.19
6	A'	1752	1628	120.39
7	A'	1659	1541	38.71
8	A'	1593	1480	9.31
9	A'	1527	1419	118.87
10	A'	1522	1414	13.49
11	A'	1458	1355	65.85
12	A'	1396	1297	14.33
13	A'	1373	1276	6.23
14	A'	1289	1198	51.69
15	A'	1281	1190	6.86
16	A'	1204	1119	7.62
17	A'	1154	1072	20.70
18	A'	1001	930	0.86
19	A'	968	899	15.29
20	A'	852	792	18.11
21	A'	696	646	0.19
22	A'	601	558	3.54
23	A'	467	434	14.10
24	A"	1077	1001	0.32
25	A"	1019	947	8.97
26	A"	971	902	5.55
27	A"	860	799	12.33
28	A"	703	654	10.72
29	A"	654	608	26.81
30	A"	554	514	123.17
31	A"	449	417	9.91
32	A"	265	247	0.19
33	A"	246	229	6.75

Atom	x (Å)	y (Å)
N1	-1.802	-1.247
C2	-2.094	0.065
N3	-1.267	1.087
C4	0.000	0.696
C5	0.446	-0.618
C6	-0.536	-1.599
N7	1.825	-0.676
C8	2.174	0.567
N9	1.123	1.456
H10	-3.144	0.301
H11	-0.314	-2.655
H12	3.197	0.893
H13	1.166	2.450

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3440	2.3939	2.6500	2.3344	1.3136	3.6712	4.3703	3.9824	2.0492	2.0486	5.4382	4.7406
C2	1.3440		1.3140	2.1866	2.6301	2.2789	3.9877	4.2972	3.5044	1.0771	3.2505	5.3555	4.0386
N3	2.3939	1.3140		1.3256	2.4167	2.7828	3.5587	3.4800	2.4183	2.0351	3.8608	4.4685	2.7887
C4	2.6500	2.1866	1.3256		1.3881	2.3568	2.2831	2.1780	1.3557	3.1691	3.3657	3.2035	2.1058
C5	2.3344	2.6301	2.4167	1.3881		1.3881	1.3796	2.0954	2.1815	3.7065	2.1738	3.1391	3.1513
C6	1.3136	2.2789	2.7828	2.3568	1.3881		2.5348	3.4695	3.4760	3.2268	1.0793	4.4890	4.3918
N7	3.6712	3.9877	3.5587	2.2831	1.3796	2.5348		1.2913	2.2442	5.0643	2.9135	2.0851	3.1946
C8	4.3703	4.2972	3.4800	2.1780	2.0954	3.4695	1.2913		1.3764	5.3252	4.0707	1.0740	2.1359
N9	3.9824	3.5044	2.4183	1.3557	2.1815	3.4760	2.2442	1.3764		4.4209	4.3544	2.1492	0.9952
H10	2.0492	1.0771	2.0351	3.1691	3.7065	3.2268	5.0643	5.3252	4.4209		4.0928	6.3694	4.8160
H11	2.0486	3.2505	3.8608	3.3657	2.1738	1.0793	2.9135	4.0707	4.3544	4.0928		4.9918	5.3148
H12	5.4382	5.3555	4.4685	3.2035	3.1391	4.4890	2.0851	1.0740	2.1492	6.3694	4.9918		2.5594
H13	4.7406	4.0386	2.7887	2.1058	3.1513	4.3918	3.1946	2.1359	0.9952	4.8160	5.3148	2.5594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.481	N1	C2	H10	115.201
N1	C6	C5	119.524	N1	C6	H11	117.433
C2	N1	C6	118.067	C2	N3	C4	111.865
N3	C2	H10	116.317	N3	C4	C5	125.871
N3	C4	N9	128.813	C4	C5	C6	116.190
C4	C5	N7	111.154	C4	N9	C8	105.723
C4	N9	H13	126.523	C5	C4	N9	105.315
C5	C6	H11	123.043	C5	N7	C8	103.301
C6	C5	N7	132.656	N7	C8	N9	114.506
N7	C8	H12	123.390	C8	N9	H13	127.755
N9	C8	H12	122.104

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)