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	hartrees
Energy at 0K	-412.089011
Energy at 298.15K	-412.096918
HF Energy	-412.089011
Nuclear repulsion energy	413.397013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3647	3525	83.93
2	A'	3232	3124	0.49
3	A'	3172	3067	14.30
4	A'	3159	3054	14.70
5	A'	1645	1590	65.38
6	A'	1611	1557	77.01
7	A'	1519	1468	24.51
8	A'	1483	1434	2.50
9	A'	1426	1379	48.52
10	A'	1413	1365	25.93
11	A'	1364	1318	50.36
12	A'	1312	1268	34.12
13	A'	1288	1245	0.11
14	A'	1269	1227	49.43
15	A'	1205	1165	6.76
16	A'	1132	1094	6.44
17	A'	1076	1040	16.95
18	A'	947	915	1.45
19	A'	911	881	12.81
20	A'	807	780	14.07
21	A'	661	639	0.44
22	A'	570	551	3.41
23	A'	446	431	11.90
24	A"	1003	969	0.37
25	A"	951	919	9.38
26	A"	888	858	5.63
27	A"	824	796	10.13
28	A"	668	646	8.25
29	A"	626	605	19.32
30	A"	530	513	87.32
31	A"	422	408	4.09
32	A"	248	239	0.89
33	A"	232	224	4.31

Atom	x (Å)	y (Å)
N1	-1.812	-1.253
C2	-2.102	0.066
N3	-1.270	1.096
C4	0.000	0.701
C5	0.449	-0.625
C6	-0.538	-1.606
N7	1.830	-0.686
C8	2.183	0.569
N9	1.128	1.465
H10	-3.157	0.304
H11	-0.311	-2.665
H12	3.208	0.900
H13	1.172	2.469

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3503	2.4103	2.6653	2.3471	1.3224	3.6868	4.3914	4.0042	2.0569	2.0613	5.4621	4.7705
C2	1.3503		1.3242	2.1963	2.6432	2.2896	4.0041	4.3149	3.5206	1.0807	3.2662	5.3750	4.0615
N3	2.4103	1.3242		1.3294	2.4316	2.7988	3.5755	3.4926	2.4264	2.0461	3.8808	4.4814	2.8015
C4	2.6653	2.1963	1.3294		1.3999	2.3692	2.2967	2.1871	1.3623	3.1814	3.3807	3.2136	2.1207
C5	2.3471	2.6432	2.4316	1.3999		1.3919	1.3828	2.1053	2.1969	3.7232	2.1773	3.1518	3.1766
C6	1.3224	2.2896	2.7988	2.3692	1.3919		2.5410	3.4837	3.4936	3.2412	1.0831	4.5065	4.4189
N7	3.6868	4.0041	3.5755	2.2967	1.3828	2.5410		1.3036	2.2621	5.0843	2.9159	2.1002	3.2223
C8	4.3914	4.3149	3.4926	2.1871	2.1053	3.4837	1.3036		1.3834	5.3462	4.0841	1.0765	2.1516
N9	4.0042	3.5206	2.4264	1.3623	2.1969	3.4936	2.2621	1.3834		4.4393	4.3732	2.1543	1.0050
H10	2.0569	1.0807	2.0461	3.1814	3.7232	3.2412	5.0843	5.3462	4.4393		4.1127	6.3918	4.8397
H11	2.0613	3.2662	3.8808	3.3807	2.1773	1.0831	2.9159	4.0841	4.3732	4.1127		5.0087	5.3435
H12	5.4621	5.3750	4.4814	3.2136	3.1518	4.5065	2.1002	1.0765	2.1543	6.3918	5.0087		2.5695
H13	4.7705	4.0615	2.8015	2.1207	3.1766	4.4189	3.2223	2.1516	1.0050	4.8397	5.3435	2.5695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.633	N1	C2	H10	115.137
N1	C6	C5	119.681	N1	C6	H11	117.595
C2	N1	C6	117.885	C2	N3	C4	111.721
N3	C2	H10	116.230	N3	C4	C5	125.954
N3	C4	N9	128.683	C4	C5	C6	116.126
C4	C5	N7	111.245	C4	N9	C8	105.599
C4	N9	H13	126.570	C5	C4	N9	105.363
C5	C6	H11	122.724	C5	N7	C8	103.157
C6	C5	N7	132.629	N7	C8	N9	114.637
N7	C8	H12	123.588	C8	N9	H13	127.831
N9	C8	H12	121.775

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	N	-0.183
2	C	0.036
3	N	-0.189
4	C	0.105
5	C	0.034
6	C	-0.091
7	N	-0.201
8	C	0.023
9	N	-0.076
10	H	0.116
11	H	0.131
12	H	0.134
13	H	0.161

	x	y	z	Total
	2.195	2.925	0.000	3.657
CHELPG
AIM
ESP

	x	y	z
x	15.863	1.421	0.000
y	1.421	12.407	0.000
z	0.000	0.000	5.955

<r²>	253.324
(<r²>)^1/2	15.916

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)