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	hartrees
Energy at 0K	-412.095350
Energy at 298.15K	-412.103263
HF Energy	-412.095350
Nuclear repulsion energy	413.406875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3524	86.49
2	A'	3234	3129	0.32
3	A'	3175	3072	10.94
4	A'	3162	3060	12.28
5	A'	1642	1589	68.35
6	A'	1609	1557	81.02
7	A'	1517	1468	26.24
8	A'	1482	1434	1.76
9	A'	1425	1379	50.97
10	A'	1411	1365	26.26
11	A'	1363	1319	47.61
12	A'	1310	1267	36.40
13	A'	1286	1244	0.39
14	A'	1267	1226	48.76
15	A'	1204	1165	5.76
16	A'	1131	1094	7.15
17	A'	1075	1040	18.07
18	A'	946	916	1.09
19	A'	910	881	12.11
20	A'	807	781	13.39
21	A'	660	639	0.30
22	A'	570	552	3.02
23	A'	446	432	12.19
24	A"	1002	970	0.30
25	A"	950	919	9.61
26	A"	890	861	5.97
27	A"	823	796	9.94
28	A"	668	646	7.82
29	A"	625	605	20.39
30	A"	538	521	90.09
31	A"	422	409	3.12
32	A"	248	240	1.02
33	A"	231	224	4.05

Atom	x (Å)	y (Å)
N1	-1.825	-1.252
C2	-2.123	0.061
N3	-1.272	1.084
C4	0.000	0.696
C5	0.449	-0.631
C6	-0.542	-1.608
N7	1.834	-0.668
C8	2.204	0.583
N9	1.140	1.459
H10	-3.178	0.306
H11	-0.307	-2.666
H12	3.225	0.931
H13	1.182	2.464

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3463	2.4006	2.6689	2.3563	1.3309	3.7052	4.4270	4.0175	2.0634	2.0738	5.5014	4.7799
C2	1.3463		1.3307	2.2154	2.6626	2.2982	4.0234	4.3582	3.5496	1.0831	3.2756	5.4181	4.0858
N3	2.4006	1.3307		1.3296	2.4292	2.7887	3.5660	3.5119	2.4407	2.0587	3.8717	4.4996	2.8149
C4	2.6689	2.2154	1.3296		1.4008	2.3661	2.2857	2.2072	1.3722	3.2014	3.3753	3.2339	2.1268
C5	2.3563	2.6626	2.4292	1.4008		1.3907	1.3862	2.1346	2.2020	3.7452	2.1701	3.1859	3.1809
C6	1.3309	2.2982	2.7887	2.3661	1.3907		2.5552	3.5127	3.4978	3.2569	1.0839	4.5425	4.4213
N7	3.7052	4.0234	3.5660	2.2857	1.3862	2.5552		1.3044	2.2377	5.1056	2.9284	2.1191	3.1992
C8	4.4270	4.3582	3.5119	2.2072	2.1346	3.5127	1.3044		1.3787	5.3890	4.1060	1.0786	2.1411
N9	4.0175	3.5496	2.4407	1.3722	2.2020	3.4978	2.2377	1.3787		4.4691	4.3714	2.1512	1.0055
H10	2.0634	1.0831	2.0587	3.2014	3.7452	3.2569	5.1056	5.3890	4.4691		4.1315	6.4333	4.8644
H11	2.0738	3.2756	3.8717	3.3753	2.1701	1.0839	2.9284	4.1060	4.3714	4.1315		5.0408	5.3412
H12	5.5014	5.4181	4.4996	3.2339	3.1859	4.5425	2.1191	1.0786	2.1512	6.4333	5.0408		2.5548
H13	4.7799	4.0858	2.8149	2.1268	3.1809	4.4213	3.1992	2.1411	1.0055	4.8644	5.3412	2.5548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.466	N1	C2	H10	115.853
N1	C6	C5	119.928	N1	C6	H11	118.004
C2	N1	C6	118.274	C2	N3	C4	112.768
N3	C2	H10	116.680	N3	C4	C5	125.655
N3	C4	N9	129.207	C4	C5	C6	115.909
C4	C5	N7	110.193	C4	N9	C8	106.711
C4	N9	H13	126.194	C5	C4	N9	105.138
C5	C6	H11	122.068	C5	N7	C8	104.962
C6	C5	N7	133.899	N7	C8	N9	112.996
N7	C8	H12	125.289	C8	N9	H13	127.094
N9	C8	H12	121.715

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)