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	hartrees
Energy at 0K	-410.455267
Energy at 298.15K	-410.463403
HF Energy	-409.471067
Nuclear repulsion energy	415.781615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3538	127.62
2	A'	3404	3144	1.49
3	A'	3356	3100	19.03
4	A'	3342	3087	12.21
5	A'	1797	1660	90.45
6	A'	1762	1627	112.99
7	A'	1672	1544	39.58
8	A'	1605	1482	11.31
9	A'	1539	1421	111.91
10	A'	1523	1406	16.63
11	A'	1468	1356	63.86
12	A'	1407	1300	13.54
13	A'	1382	1276	7.36
14	A'	1311	1211	55.50
15	A'	1288	1189	5.31
16	A'	1212	1119	7.16
17	A'	1161	1072	17.78
18	A'	1003	926	0.79
19	A'	968	895	15.48
20	A'	856	790	18.60
21	A'	696	643	0.32
22	A'	601	555	3.85
23	A'	467	432	14.03
24	A"	1076	994	0.32
25	A"	1011	934	8.24
26	A"	972	897	4.86
27	A"	829	766	12.36
28	A"	702	648	11.62
29	A"	650	600	26.89
30	A"	544	502	137.31
31	A"	446	412	8.08
32	A"	265	245	0.16
33	A"	244	225	5.30

Atom	x (Å)	y (Å)
N1	-1.802	-1.247
C2	-2.094	0.065
N3	-1.268	1.088
C4	0.000	0.696
C5	0.446	-0.618
C6	-0.535	-1.598
N7	1.825	-0.677
C8	2.174	0.567
N9	1.124	1.455
H10	-3.145	0.301
H11	-0.311	-2.654
H12	3.197	0.895
H13	1.168	2.454

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3445	2.3953	2.6505	2.3346	1.3148	3.6716	4.3708	3.9829	2.0496	2.0500	5.4386	4.7453
C2	1.3445		1.3149	2.1874	2.6306	2.2801	3.9889	4.2980	3.5054	1.0770	3.2519	5.3559	4.0430
N3	2.3953	1.3149		1.3267	2.4177	2.7842	3.5606	3.4811	2.4193	2.0358	3.8623	4.4687	2.7922
C4	2.6505	2.1874	1.3267		1.3878	2.3563	2.2839	2.1781	1.3559	3.1700	3.3651	3.2030	2.1101
C5	2.3346	2.6306	2.4177	1.3878		1.3871	1.3801	2.0954	2.1811	3.7070	2.1727	3.1393	3.1554
C6	1.3148	2.2801	2.7842	2.3563	1.3871		2.5334	3.4684	3.4751	3.2281	1.0793	4.4881	4.3955
N7	3.6716	3.9889	3.5606	2.2839	1.3801	2.5334		1.2922	2.2447	5.0654	2.9108	2.0864	3.1993
C8	4.3708	4.2980	3.4811	2.1781	2.0954	3.4684	1.2922		1.3759	5.3262	4.0688	1.0738	2.1387
N9	3.9829	3.5054	2.4193	1.3559	2.1811	3.4751	2.2447	1.3759		4.4221	4.3529	2.1478	0.9996
H10	2.0496	1.0770	2.0358	3.1700	3.7070	3.2281	5.0654	5.3262	4.4221		4.0945	6.3699	4.8203
H11	2.0500	3.2519	3.8623	3.3651	2.1727	1.0793	2.9108	4.0688	4.3529	4.0945		4.9903	5.3180
H12	5.4386	5.3559	4.4687	3.2030	3.1393	4.4881	2.0864	1.0738	2.1478	6.3699	4.9903		2.5592
H13	4.7453	4.0430	2.7922	2.1101	3.1554	4.3955	3.1993	2.1387	0.9996	4.8203	5.3180	2.5592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.492	N1	C2	H10	115.200
N1	C6	C5	119.525	N1	C6	H11	117.458
C2	N1	C6	118.042	C2	N3	C4	111.800
N3	C2	H10	116.309	N3	C4	C5	125.904
N3	C4	N9	128.802	C4	C5	C6	116.237
C4	C5	N7	111.207	C4	N9	C8	105.747
C4	N9	H13	126.559	C5	C4	N9	105.294
C5	C6	H11	123.017	C5	N7	C8	103.229
C6	C5	N7	132.556	N7	C8	N9	114.524
N7	C8	H12	123.457	C8	N9	H13	127.694
N9	C8	H12	122.019

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CID/6-31G*

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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All results from a given calculation for C5H4N4 (purine)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)