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	hartrees
Energy at 0K	-412.002006
Energy at 298.15K	-412.009834
HF Energy	-412.002006
Nuclear repulsion energy	412.229042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3517	75.24
2	A'	3244	3131	1.35
3	A'	3178	3066	19.48
4	A'	3165	3054	18.03
5	A'	1640	1583	60.46
6	A'	1608	1551	72.69
7	A'	1517	1464	23.38
8	A'	1478	1426	3.23
9	A'	1423	1373	56.26
10	A'	1411	1361	14.27
11	A'	1362	1314	53.15
12	A'	1315	1269	26.81
13	A'	1297	1252	9.64
14	A'	1277	1232	42.39
15	A'	1196	1154	6.34
16	A'	1127	1087	5.34
17	A'	1080	1043	12.38
18	A'	935	902	1.38
19	A'	901	869	13.05
20	A'	798	770	14.35
21	A'	650	627	0.54
22	A'	561	541	4.16
23	A'	438	423	11.75
24	A"	999	964	0.40
25	A"	945	912	6.96
26	A"	877	846	5.42
27	A"	817	789	8.51
28	A"	662	639	4.03
29	A"	622	600	25.67
30	A"	533	514	86.80
31	A"	414	399	2.66
32	A"	242	234	0.35
33	A"	232	224	4.06

Atom	x (Å)	y (Å)
N1	-1.833	-1.253
C2	-2.120	0.067
N3	-1.272	1.098
C4	0.000	0.697
C5	0.452	-0.635
C6	-0.546	-1.610
N7	1.840	-0.681
C8	2.204	0.578
N9	1.143	1.461
H10	-3.178	0.315
H11	-0.316	-2.673
H12	3.227	0.930
H13	1.186	2.468

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3503	2.4170	2.6763	2.3666	1.3352	3.7172	4.4329	4.0269	2.0655	2.0782	5.5107	4.7914
C2	1.3503		1.3356	2.2119	2.6656	2.2993	4.0300	4.3545	3.5479	1.0868	3.2802	5.4164	4.0862
N3	2.4170	1.3356		1.3335	2.4441	2.8035	3.5845	3.5150	2.4414	2.0611	3.8902	4.5021	2.8139
C4	2.6763	2.2119	1.3335		1.4067	2.3710	2.2989	2.2076	1.3740	3.2012	3.3847	3.2355	2.1310
C5	2.3666	2.6656	2.4441	1.4067		1.3951	1.3892	2.1313	2.2065	3.7519	2.1773	3.1862	3.1884
C6	1.3352	2.2993	2.8035	2.3710	1.3951		2.5608	3.5144	3.5043	3.2604	1.0876	4.5485	4.4303
N7	3.7172	4.0300	3.5845	2.2989	1.3892	2.5608		1.3101	2.2522	5.1160	2.9348	2.1256	3.2156
C8	4.4329	4.3545	3.5150	2.2076	2.1313	3.5144	1.3101		1.3810	5.3890	4.1126	1.0817	2.1469
N9	4.0269	3.5479	2.4414	1.3740	2.2065	3.5043	2.2522	1.3810		4.4701	4.3828	2.1511	1.0080
H10	2.0655	1.0868	2.0611	3.2012	3.7519	3.2604	5.1160	5.3890	4.4701		4.1375	6.4348	4.8667
H11	2.0782	3.2802	3.8902	3.3847	2.1773	1.0876	2.9348	4.1126	4.3828	4.1375		5.0524	5.3552
H12	5.5107	5.4164	4.5021	3.2355	3.1862	4.5485	2.1256	1.0817	2.1511	6.4348	5.0524		2.5554
H13	4.7914	4.0862	2.8139	2.1310	3.1884	4.4303	3.2156	2.1469	1.0080	4.8667	5.3552	2.5554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.296	N1	C2	H10	115.467
N1	C6	C5	120.157	N1	C6	H11	117.767
C2	N1	C6	117.786	C2	N3	C4	111.933
N3	C2	H10	116.237	N3	C4	C5	126.217
N3	C4	N9	128.763	C4	C5	C6	115.610
C4	C5	N7	110.618	C4	N9	C8	106.510
C4	N9	H13	126.232	C5	C4	N9	105.020
C5	C6	H11	122.075	C5	N7	C8	104.253
C6	C5	N7	133.772	N7	C8	N9	113.598
N7	C8	H12	125.153	C8	N9	H13	127.258
N9	C8	H12	121.249

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)