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	hartrees
Energy at 0K	-68.286162
Energy at 298.15K	-68.294588
HF Energy	-68.286162
Nuclear repulsion energy	205.077045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3913	3571	109.80
2	A'	3436	3135	0.93
3	A'	3412	3114	13.15
4	A'	3387	3090	9.41
5	A'	1781	1625	95.62
6	A'	1741	1589	115.83
7	A'	1649	1505	56.05
8	A'	1588	1449	6.58
9	A'	1535	1401	15.36
10	A'	1526	1393	88.26
11	A'	1459	1331	65.20
12	A'	1406	1283	19.26
13	A'	1379	1258	19.52
14	A'	1281	1169	1.86
15	A'	1266	1155	52.42
16	A'	1184	1081	7.49
17	A'	1165	1063	38.17
18	A'	1016	927	0.29
19	A'	969	884	19.11
20	A'	845	771	17.51
21	A'	708	646	0.13
22	A'	609	556	3.18
23	A'	471	430	17.21
24	A"	1112	1015	0.45
25	A"	1051	959	16.58
26	A"	1014	925	4.14
27	A"	902	823	23.78
28	A"	716	653	31.46
29	A"	675	616	68.44
30	A"	671	612	115.96
31	A"	484	442	2.59
32	A"	283	258	2.64
33	A"	257	235	4.26

Atom	x (Å)	y (Å)
N1	-1.818	-1.265
C2	-2.133	0.057
N3	-1.286	1.084
C4	0.000	0.703
C5	0.454	-0.621
C6	-0.532	-1.616
N7	1.852	-0.671
C8	2.201	0.584
N9	1.131	1.474
H10	-3.174	0.287
H11	-0.301	-2.661
H12	3.214	0.915
H13	1.164	2.466

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3584	2.4076	2.6786	2.3612	1.3333	3.7180	4.4238	4.0240	2.0612	2.0620	5.4834	4.7761
C2	1.3584		1.3306	2.2282	2.6739	2.3153	4.0509	4.3654	3.5575	1.0670	3.2776	5.4146	4.0834
N3	2.4076	1.3306		1.3414	2.4361	2.8029	3.5958	3.5226	2.4481	2.0490	3.8721	4.5029	2.8137
C4	2.6786	2.2282	1.3414		1.3996	2.3788	2.3062	2.2041	1.3685	3.2013	3.3772	3.2206	2.1131
C5	2.3612	2.6739	2.4361	1.3996		1.4003	1.3993	2.1226	2.2016	3.7403	2.1750	3.1586	3.1679
C6	1.3333	2.3153	2.8029	2.3788	1.4003		2.5645	3.5084	3.5084	3.2566	1.0704	4.5204	4.4202
N7	3.7180	4.0509	3.5958	2.3062	1.3993	2.5645		1.3030	2.2630	5.1172	2.9319	2.0903	3.2116
C8	4.4238	4.3654	3.5226	2.2041	2.1226	3.5084	1.3030		1.3915	5.3834	4.0978	1.0653	2.1481
N9	4.0240	3.5575	2.4481	1.3685	2.2016	3.5084	2.2630	1.3915		4.4653	4.3755	2.1565	0.9928
H10	2.0612	1.0670	2.0490	3.2013	3.7403	3.2566	5.1172	5.3834	4.4653		4.1172	6.4186	4.8549
H11	2.0620	3.2776	3.8721	3.3772	2.1750	1.0704	2.9319	4.0978	4.3755	4.1172		5.0141	5.3323
H12	5.4834	5.4146	4.5029	3.2206	3.1586	4.5204	2.0903	1.0653	2.1565	6.4186	5.0141		2.5697
H13	4.7761	4.0834	2.8137	2.1131	3.1679	4.4202	3.2116	2.1481	0.9928	4.8549	5.3323	2.5697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.108	N1	C2	H10	115.875
N1	C6	C5	119.465	N1	C6	H11	117.738
C2	N1	C6	118.668	C2	N3	C4	113.006
N3	C2	H10	117.016	N3	C4	C5	125.420
N3	C4	N9	129.215	C4	C5	C6	116.333
C4	C5	N7	110.967	C4	N9	C8	105.986
C4	N9	H13	126.245	C5	C4	N9	105.365
C5	C6	H11	122.797	C5	N7	C8	103.472
C6	C5	N7	132.700	N7	C8	N9	114.210
N7	C8	H12	123.606	C8	N9	H13	127.769
N9	C8	H12	122.184

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HF/CEP-121G

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	-0.045
2	C	-0.172
3	N	0.064
4	C	-0.161
5	C	-0.038
6	C	-0.232
7	N	0.016
8	C	-0.078
9	N	-0.368
10	H	0.199
11	H	0.194
12	H	0.231
13	H	0.391

	x	y	z	Total
	2.336	3.093	0.000	3.876
CHELPG
AIM
ESP

	x	y	z
x	13.750	1.356	0.000
y	1.356	11.329	0.000
z	0.000	0.000	5.343

<r²>	199.856
(<r²>)^1/2	14.137

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)