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	hartrees
Energy at 0K	-410.778291
Energy at 298.15K	-410.786144
HF Energy	-409.477391
Nuclear repulsion energy	412.454021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3539	113.47
2	A'	3329	3121	1.75
3	A'	3274	3069	19.43
4	A'	3263	3059	12.98
5	A'	1721	1613	61.08
6	A'	1687	1582	68.57
7	A'	1595	1496	31.45
8	A'	1549	1452	20.62
9	A'	1485	1393	90.47
10	A'	1470	1378	6.53
11	A'	1412	1324	57.98
12	A'	1360	1275	15.60
13	A'	1332	1249	5.60
14	A'	1265	1186	55.75
15	A'	1241	1163	2.42
16	A'	1159	1087	8.31
17	A'	1123	1053	13.67
18	A'	964	904	0.19
19	A'	933	875	14.76
20	A'	822	771	13.90
21	A'	669	628	0.43
22	A'	579	543	3.35
23	A'	447	419	13.27
24	A"	1001	939	0.13
25	A"	936	878	11.02
26	A"	898	842	7.85
27	A"	751	704	5.61
28	A"	669	627	4.35
29	A"	617	578	32.67
30	A"	496	465	115.51
31	A"	419	393	6.17
32	A"	247	232	0.15
33	A"	230	215	3.93

Atom	x (Å)	y (Å)
N1	-1.813	-1.260
C2	-2.102	0.064
N3	-1.274	1.100
C4	0.000	0.703
C5	0.451	-0.621
C6	-0.536	-1.609
N7	1.836	-0.688
C8	2.180	0.572
N9	1.127	1.467
H10	-3.155	0.300
H11	-0.306	-2.666
H12	3.202	0.906
H13	1.169	2.471

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3557	2.4211	2.6722	2.3531	1.3241	3.6940	4.3931	4.0100	2.0581	2.0611	5.4628	4.7767
C2	1.3557		1.3262	2.1969	2.6438	2.2920	4.0096	4.3119	3.5203	1.0791	3.2682	5.3702	4.0613
N3	2.4211	1.3262		1.3344	2.4367	2.8079	3.5875	3.4939	2.4284	2.0442	3.8886	4.4798	2.8015
C4	2.6722	2.1969	1.3344		1.3981	2.3730	2.3034	2.1837	1.3615	3.1807	3.3827	3.2081	2.1200
C5	2.3531	2.6438	2.4367	1.3981		1.3970	1.3865	2.0997	2.1942	3.7222	2.1812	3.1456	3.1739
C6	1.3241	2.2920	2.8079	2.3730	1.3970		2.5446	3.4828	3.4966	3.2413	1.0818	4.5050	4.4221
N7	3.6940	4.0096	3.5875	2.3034	1.3865	2.5446		1.3056	2.2689	5.0883	2.9159	2.0990	3.2288
C8	4.3931	4.3119	3.4939	2.1837	2.0997	3.4828	1.3056		1.3824	5.3418	4.0819	1.0752	2.1516
N9	4.0100	3.5203	2.4284	1.3615	2.1942	3.4966	2.2689	1.3824		4.4379	4.3745	2.1496	1.0049
H10	2.0581	1.0791	2.0442	3.1807	3.7222	3.2413	5.0883	5.3418	4.4379		4.1130	6.3856	4.8386
H11	2.0611	3.2682	3.8886	3.3827	2.1812	1.0818	2.9159	4.0819	4.3745	4.1130		5.0065	5.3448
H12	5.4628	5.3702	4.4798	3.2081	3.1456	4.5050	2.0990	1.0752	2.1496	6.3856	5.0065		2.5652
H13	4.7767	4.0613	2.8015	2.1200	3.1739	4.4221	3.2288	2.1516	1.0049	4.8386	5.3448	2.5652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.046	N1	C2	H10	114.937
N1	C6	C5	119.689	N1	C6	H11	117.540
C2	N1	C6	117.582	C2	N3	C4	111.319
N3	C2	H10	116.017	N3	C4	C5	126.162
N3	C4	N9	128.515	C4	C5	C6	116.201
C4	C5	N7	111.621	C4	N9	C8	105.469
C4	N9	H13	126.586	C5	C4	N9	105.323
C5	C6	H11	122.771	C5	N7	C8	102.469
C6	C5	N7	132.178	N7	C8	N9	115.118
N7	C8	H12	123.381	C8	N9	H13	127.945
N9	C8	H12	121.501

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)