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	hartrees
Energy at 0K	-406.640053
Energy at 298.15K	-406.647211
HF Energy	-406.640053
Nuclear repulsion energy	402.141709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3366	105.28
2	A'	3528	3101	33.45
3	A'	3480	3058	8.59
4	A'	3471	3051	6.63
5	A'	1703	1496	38.50
6	A'	1662	1461	22.75
7	A'	1584	1392	37.88
8	A'	1539	1353	16.35
9	A'	1487	1307	26.44
10	A'	1449	1274	1.77
11	A'	1392	1224	46.23
12	A'	1360	1195	11.20
13	A'	1306	1148	12.16
14	A'	1237	1087	30.07
15	A'	1217	1070	1.98
16	A'	1132	994	11.05
17	A'	1120	984	5.19
18	A'	955	840	0.26
19	A'	911	801	5.81
20	A'	803	706	7.23
21	A'	656	577	0.40
22	A'	573	503	1.43
23	A'	434	382	8.33
24	A"	1000	878	0.68
25	A"	933	820	8.95
26	A"	882	775	4.08
27	A"	797	701	3.07
28	A"	641	563	0.28
29	A"	615	541	20.38
30	A"	480	422	107.25
31	A"	409	360	5.48
32	A"	240	211	0.77
33	A"	227	199	1.60

Atom	x (Å)	y (Å)
N1	-1.865	-1.300
C2	-2.150	0.065
N3	-1.308	1.139
C4	0.000	0.719
C5	0.461	-0.634
C6	-0.549	-1.633
N7	1.886	-0.717
C8	2.234	0.581
N9	1.156	1.498
H10	-3.225	0.307
H11	-0.306	-2.708
H12	3.273	0.930
H13	1.202	2.541

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3942	2.5017	2.7482	2.4194	1.3576	3.7959	4.5097	4.1168	2.1049	2.1009	5.6010	4.9144
C2	1.3942		1.3649	2.2475	2.7037	2.3344	4.1113	4.4145	3.6029	1.1016	3.3303	5.4921	4.1672
N3	2.5017	1.3649		1.3744	2.5058	2.8751	3.6946	3.5862	2.4899	2.0897	3.9759	4.5866	2.8750
C4	2.7482	2.2475	1.3744		1.4300	2.4157	2.3703	2.2383	1.3934	3.2513	3.4407	3.2801	2.1823
C5	2.4194	2.7037	2.5058	1.4300		1.4208	1.4271	2.1493	2.2424	3.8047	2.2110	3.2178	3.2602
C6	1.3576	2.3344	2.8751	2.4157	1.4208		2.6018	3.5565	3.5651	3.3055	1.1016	4.6021	4.5263
N7	3.7959	4.1113	3.6946	2.3703	1.4271	2.6018		1.3436	2.3319	5.2126	2.9615	2.1530	3.3282
C8	4.5097	4.4145	3.5862	2.2383	2.1493	3.5565	1.3436		1.4155	5.4660	4.1556	1.0963	2.2146
N9	4.1168	3.6029	2.4899	1.3934	2.2424	3.5651	2.3319	1.4155		4.5396	4.4525	2.1927	1.0438
H10	2.1049	1.1016	2.0897	3.2513	3.8047	3.3055	5.2126	5.4660	4.5396		4.1964	6.5282	4.9587
H11	2.1009	3.3303	3.9759	3.4407	2.2110	1.1016	2.9615	4.1556	4.4525	4.1964		5.1034	5.4608
H12	5.6010	5.4921	4.5866	3.2801	3.2178	4.6021	2.1530	1.0963	2.1927	6.5282	5.1034		2.6240
H13	4.9144	4.1672	2.8750	2.1823	3.2602	4.5263	3.3282	2.2146	1.0438	4.9587	5.4608	2.6240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	130.107	N1	C2	H10	114.489
N1	C6	C5	121.083	N1	C6	H11	116.975
C2	N1	C6	116.051	C2	N3	C4	110.268
N3	C2	H10	115.404	N3	C4	C5	126.632
N3	C4	N9	128.213	C4	C5	C6	115.859
C4	C5	N7	112.126	C4	N9	C8	105.657
C4	N9	H13	126.527	C5	C4	N9	105.155
C5	C6	H11	121.942	C5	N7	C8	101.706
C6	C5	N7	132.016	N7	C8	N9	115.357
N7	C8	H12	123.554	C8	N9	H13	127.816
N9	C8	H12	121.089

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: mPW1PW91/STO-3G

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	-0.219
2	C	0.076
3	N	-0.226
4	C	0.149
5	C	0.031
6	C	0.011
7	N	-0.227
8	C	0.089
9	N	-0.270
10	H	0.104
11	H	0.111
12	H	0.115
13	H	0.254

	x	y	z	Total
	1.968	2.928	0.000	3.528
CHELPG
AIM
ESP

	x	y	z
x	10.681	1.203	0.000
y	1.203	7.933	0.000
z	0.000	0.000	1.501

<r²>	263.262
(<r²>)^1/2	16.225

All results from a given calculation for C5H4N4 (purine)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)