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	hartrees
Energy at 0K	-411.549382
Energy at 298.15K	-411.557325
HF Energy	-411.549382
Nuclear repulsion energy	414.135281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3545	94.38
2	A'	3262	3124	0.47
3	A'	3193	3058	14.60
4	A'	3184	3050	15.46
5	A'	1683	1612	67.32
6	A'	1644	1574	80.69
7	A'	1552	1486	25.56
8	A'	1504	1441	3.04
9	A'	1450	1389	60.37
10	A'	1429	1368	24.88
11	A'	1385	1327	62.37
12	A'	1334	1278	14.29
13	A'	1325	1269	13.92
14	A'	1295	1240	32.12
15	A'	1216	1165	7.39
16	A'	1151	1103	5.69
17	A'	1098	1052	12.21
18	A'	951	911	1.91
19	A'	917	878	12.74
20	A'	816	781	15.51
21	A'	662	634	0.54
22	A'	572	548	4.34
23	A'	448	429	12.10
24	A"	1011	969	0.45
25	A"	959	919	5.97
26	A"	896	858	3.75
27	A"	838	803	9.93
28	A"	674	646	7.05
29	A"	632	605	21.75
30	A"	546	523	93.04
31	A"	424	406	3.11
32	A"	249	239	0.40
33	A"	237	227	4.36

Atom	x (Å)	y (Å)
N1	-1.809	-1.249
C2	-2.092	0.067
N3	-1.265	1.098
C4	0.000	0.700
C5	0.450	-0.625
C6	-0.538	-1.603
N7	1.827	-0.687
C8	2.173	0.567
N9	1.124	1.460
H10	-3.150	0.307
H11	-0.313	-2.666
H12	3.200	0.901
H13	1.168	2.464

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3466	2.4093	2.6597	2.3441	1.3196	3.6793	4.3772	3.9929	2.0541	2.0605	5.4510	4.7595
C2	1.3466		1.3217	2.1860	2.6348	2.2816	3.9911	4.2946	3.5046	1.0842	3.2612	5.3572	4.0464
N3	2.4093	1.3217		1.3255	2.4302	2.7967	3.5696	3.4784	2.4155	2.0440	3.8820	4.4685	2.7899
C4	2.6597	2.1860	1.3255		1.3992	2.3653	2.2940	2.1772	1.3565	3.1740	3.3807	3.2059	2.1155
C5	2.3441	2.6348	2.4302	1.3992		1.3905	1.3782	2.0951	2.1909	3.7183	2.1793	3.1445	3.1711
C6	1.3196	2.2816	2.7967	2.3653	1.3905		2.5360	3.4728	3.4849	3.2357	1.0864	4.4990	4.4105
N7	3.6793	3.9911	3.5696	2.2940	1.3782	2.5360		1.3014	2.2597	5.0748	2.9145	2.0994	3.2197
C8	4.3772	4.2946	3.4784	2.1772	2.0951	3.4728	1.3014		1.3780	5.3291	4.0786	1.0794	2.1470
N9	3.9929	3.5046	2.4155	1.3565	2.1909	3.4849	2.2597	1.3780		4.4260	4.3691	2.1500	1.0050
H10	2.0541	1.0842	2.0440	3.1740	3.7183	3.2357	5.0748	5.3291	4.4260		4.1092	6.3770	4.8262
H11	2.0605	3.2612	3.8820	3.3807	2.1793	1.0864	2.9145	4.0786	4.3691	4.1092		5.0063	5.3396
H12	5.4510	5.3572	4.4685	3.2059	3.1445	4.4990	2.0994	1.0794	2.1500	6.3770	5.0063		2.5636
H13	4.7595	4.0464	2.7899	2.1155	3.1711	4.4105	3.2197	2.1470	1.0050	4.8262	5.3396	2.5636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.093	N1	C2	H10	114.922
N1	C6	C5	119.732	N1	C6	H11	117.498
C2	N1	C6	117.681	C2	N3	C4	111.330
N3	C2	H10	115.985	N3	C4	C5	126.208
N3	C4	N9	128.480	C4	C5	C6	115.956
C4	C5	N7	111.366	C4	N9	C8	105.532
C4	N9	H13	126.589	C5	C4	N9	105.312
C5	C6	H11	122.770	C5	N7	C8	102.830
C6	C5	N7	132.678	N7	C8	N9	114.960
N7	C8	H12	123.453	C8	N9	H13	127.878
N9	C8	H12	121.587

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.289
2	C	0.053
3	N	-0.379
4	C	0.457
5	C	0.200
6	C	-0.067
7	N	-0.352
8	C	0.023
9	N	-0.421
10	H	0.146
11	H	0.156
12	H	0.171
13	H	0.302

	x	y	z
x	14.974	1.358	0.000
y	1.358	11.594	0.000
z	0.000	0.000	4.977

<r²>	251.617
(<r²>)^1/2	15.862

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)