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	hartrees
Energy at 0K	-407.152017
Energy at 298.15K	-407.160605
HF Energy	-407.152017
Nuclear repulsion energy	414.201270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3487	147.44
2	A'	3468	3140	1.33
3	A'	3426	3103	18.63
4	A'	3405	3083	8.43
5	A'	1772	1605	95.58
6	A'	1722	1560	76.16
7	A'	1641	1486	40.89
8	A'	1592	1442	15.51
9	A'	1533	1389	27.54
10	A'	1522	1378	34.29
11	A'	1469	1330	53.18
12	A'	1395	1263	14.76
13	A'	1392	1261	78.87
14	A'	1286	1164	2.77
15	A'	1227	1112	57.36
16	A'	1195	1082	1.76
17	A'	1136	1028	33.86
18	A'	1022	926	0.13
19	A'	976	884	17.35
20	A'	860	779	18.09
21	A'	726	657	0.60
22	A'	621	563	3.41
23	A'	475	430	15.07
24	A"	1179	1068	1.33
25	A"	1118	1012	5.80
26	A"	1064	963	0.01
27	A"	997	903	51.58
28	A"	766	694	188.51
29	A"	737	667	5.00
30	A"	692	627	55.07
31	A"	521	472	3.79
32	A"	304	276	2.50
33	A"	275	249	5.52

Atom	x (Å)	y (Å)
N1	-1.804	-1.250
C2	-2.118	0.059
N3	-1.273	1.069
C4	0.000	0.694
C5	0.447	-0.618
C6	-0.532	-1.594
N7	1.836	-0.668
C8	2.190	0.575
N9	1.123	1.460
H10	-3.156	0.292
H11	-0.296	-2.634
H12	3.198	0.906
H13	1.156	2.455

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3462	2.3792	2.6520	2.3383	1.3182	3.6869	4.3915	3.9896	2.0510	2.0477	5.4471	4.7427
C2	1.3462		1.3171	2.2111	2.6527	2.2911	4.0207	4.3388	3.5314	1.0642	3.2523	5.3831	4.0574
N3	2.3792	1.3171		1.3270	2.4087	2.7643	3.5613	3.4976	2.4279	2.0376	3.8304	4.4737	2.7965
C4	2.6520	2.2111	1.3270		1.3852	2.3487	2.2858	2.1930	1.3601	3.1819	3.3412	3.2050	2.1072
C5	2.3383	2.6527	2.4087	1.3852		1.3825	1.3904	2.1122	2.1851	3.7163	2.1492	3.1448	3.1537
C6	1.3182	2.2911	2.7643	2.3487	1.3825		2.5429	3.4806	3.4740	3.2321	1.0669	4.4901	4.3871
N7	3.6869	4.0207	3.5613	2.2858	1.3904	2.5429		1.2923	2.2440	5.0842	2.9006	2.0809	3.1963
C8	4.3915	4.3388	3.4976	2.1930	2.1122	3.4806	1.2923		1.3856	5.3538	4.0597	1.0609	2.1455
N9	3.9896	3.5314	2.4279	1.3601	2.1851	3.4740	2.2440	1.3856		4.4364	4.3336	2.1472	0.9958
H10	2.0510	1.0642	2.0376	3.1819	3.7163	3.2321	5.0842	5.3538	4.4364		4.0927	6.3839	4.8246
H11	2.0477	3.2523	3.8304	3.3412	2.1492	1.0669	2.9006	4.0597	4.3336	4.0927		4.9738	5.2928
H12	5.4471	5.3831	4.4737	3.2050	3.1448	4.4901	2.0809	1.0609	2.1472	6.3839	4.9738		2.5633
H13	4.7427	4.0574	2.7965	2.1072	3.1537	4.3871	3.1963	2.1455	0.9958	4.8246	5.2928	2.5633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	126.591	N1	C2	H10	116.132
N1	C6	C5	119.933	N1	C6	H11	117.926
C2	N1	C6	118.611	C2	N3	C4	113.491
N3	C2	H10	117.277	N3	C4	C5	125.255
N3	C4	N9	129.257	C4	C5	C6	116.119
C4	C5	N7	110.880	C4	N9	C8	106.013
C4	N9	H13	126.177	C5	C4	N9	105.488
C5	C6	H11	122.142	C5	N7	C8	103.813
C6	C5	N7	133.001	N7	C8	N9	113.806
N7	C8	H12	124.028	C8	N9	H13	127.811
N9	C8	H12	122.166

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HF/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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Number	Element	Mulliken
1	N	-0.685
2	C	0.325
3	N	-0.729
4	C	0.809
5	C	0.053
6	C	0.214
7	N	-0.660
8	C	0.403
9	N	-0.972
10	H	0.273
11	H	0.289
12	H	0.287
13	H	0.392

	x	y	z	Total
	2.109	2.961	0.000	3.635
CHELPG
AIM
ESP

	x	y	z
x	12.426	1.340	0.000
y	1.340	9.928	0.000
z	0.000	0.000	2.984

<r²>	253.424
(<r²>)^1/2	15.919

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)