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	hartrees
Energy at 0K	-409.480792
Energy at 298.15K	-409.489115
HF Energy	-409.480792
Nuclear repulsion energy	416.777826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3920	3539	133.64
2	A'	3423	3089	3.36
3	A'	3376	3047	23.28
4	A'	3367	3039	18.75
5	A'	1837	1658	120.05
6	A'	1801	1626	161.06
7	A'	1723	1555	42.81
8	A'	1631	1472	12.25
9	A'	1561	1409	128.26
10	A'	1558	1407	15.75
11	A'	1496	1350	70.61
12	A'	1428	1289	22.61
13	A'	1407	1270	9.74
14	A'	1312	1185	5.48
15	A'	1279	1154	50.11
16	A'	1231	1111	7.98
17	A'	1165	1052	26.81
18	A'	1023	923	1.28
19	A'	988	892	18.31
20	A'	872	787	22.70
21	A'	713	643	0.18
22	A'	615	555	3.61
23	A'	481	434	13.54
24	A"	1131	1021	0.60
25	A"	1069	965	4.55
26	A"	1029	929	2.54
27	A"	890	803	18.57
28	A"	721	650	20.89
29	A"	670	605	18.91
30	A"	556	501	138.13
31	A"	464	419	14.10
32	A"	278	251	0.12
33	A"	253	228	6.23

Atom	x (Å)	y (Å)
N1	-1.803	-1.242
C2	-2.095	0.066
N3	-1.267	1.083
C4	0.000	0.695
C5	0.444	-0.617
C6	-0.539	-1.596
N7	1.825	-0.672
C8	2.177	0.563
N9	1.125	1.453
H10	-3.144	0.303
H11	-0.318	-2.651
H12	3.199	0.887
H13	1.171	2.444

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3411	2.3864	2.6462	2.3320	1.3125	3.6722	4.3704	3.9797	2.0468	2.0467	5.4367	4.7367
C2	1.3411		1.3114	2.1875	2.6298	2.2776	3.9893	4.3014	3.5064	1.0755	3.2471	5.3580	4.0405
N3	2.3864	1.3114		1.3250	2.4123	2.7766	3.5555	3.4832	2.4207	2.0328	3.8527	4.4706	2.7925
C4	2.6462	2.1875	1.3250		1.3854	2.3536	2.2804	2.1813	1.3569	3.1685	3.3607	3.2053	2.1055
C5	2.3320	2.6298	2.4123	1.3854		1.3871	1.3821	2.0972	2.1796	3.7046	2.1714	3.1396	3.1470
C6	1.3125	2.2776	2.7766	2.3536	1.3871		2.5380	3.4700	3.4738	3.2245	1.0775	4.4881	4.3877
N7	3.6722	3.9893	3.5555	2.2804	1.3821	2.5380		1.2850	2.2375	5.0642	2.9164	2.0790	3.1846
C8	4.3704	4.3014	3.4832	2.1813	2.0972	3.4700	1.2850		1.3776	5.3279	4.0689	1.0723	2.1332
N9	3.9797	3.5064	2.4207	1.3569	2.1796	3.4738	2.2375	1.3776		4.4217	4.3501	2.1497	0.9925
H10	2.0468	1.0755	2.0328	3.1685	3.7046	3.2245	5.0642	5.3279	4.4217		4.0887	6.3706	4.8175
H11	2.0467	3.2471	3.8527	3.3607	2.1714	1.0775	2.9164	4.0689	4.3501	4.0887		4.9890	5.3084
H12	5.4367	5.3580	4.4706	3.2053	3.1396	4.4881	2.0790	1.0723	2.1497	6.3706	4.9890		2.5569
H13	4.7367	4.0405	2.7925	2.1055	3.1470	4.3877	3.1846	2.1332	0.9925	4.8175	5.3084	2.5569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.225	N1	C2	H10	115.333
N1	C6	C5	119.470	N1	C6	H11	117.486
C2	N1	C6	118.247	C2	N3	C4	112.135
N3	C2	H10	116.442	N3	C4	C5	125.733
N3	C4	N9	128.998	C4	C5	C6	116.189
C4	C5	N7	110.974	C4	N9	C8	105.815
C4	N9	H13	126.614	C5	C4	N9	105.269
C5	C6	H11	123.044	C5	N7	C8	103.632
C6	C5	N7	132.837	N7	C8	N9	114.311
N7	C8	H12	123.501	C8	N9	H13	127.571
N9	C8	H12	122.188

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HF/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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Number	Element	Mulliken
1	N	-0.566
2	C	0.322
3	N	-0.599
4	C	0.640
5	C	0.092
6	C	0.180
7	N	-0.555
8	C	0.364
9	N	-0.743
10	H	0.163
11	H	0.184
12	H	0.184
13	H	0.334

	x	y	z	Total
	2.245	2.893	0.000	3.662
CHELPG
AIM
ESP

	x	y	z
x	13.207	1.323	0.000
y	1.323	10.800	0.000
z	0.000	0.000	4.150

<r²>	249.878
(<r²>)^1/2	15.808

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)