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	hartrees
Energy at 0K	-410.876426
Energy at 298.15K	-410.884303
HF Energy	-409.548714
Nuclear repulsion energy	412.504208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3557	94.16
2	A'	3261	3115	1.41
3	A'	3213	3069	16.80
4	A'	3197	3053	11.84
5	A'	1707	1630	60.57
6	A'	1673	1598	73.03
7	A'	1574	1503	29.22
8	A'	1532	1463	18.23
9	A'	1468	1402	98.48
10	A'	1460	1395	8.07
11	A'	1397	1334	59.19
12	A'	1342	1281	13.00
13	A'	1317	1258	4.43
14	A'	1243	1187	55.25
15	A'	1230	1175	3.97
16	A'	1150	1098	8.87
17	A'	1116	1066	16.15
18	A'	963	919	0.17
19	A'	932	890	14.84
20	A'	818	781	13.52
21	A'	668	638	0.28
22	A'	577	551	3.21
23	A'	446	426	14.04
24	A"	994	950	0.15
25	A"	938	896	14.22
26	A"	889	849	9.95
27	A"	796	760	7.00
28	A"	671	641	5.64
29	A"	623	595	28.11
30	A"	495	473	110.11
31	A"	423	404	12.28
32	A"	248	237	0.12
33	A"	233	222	6.11

Atom	x (Å)	y (Å)
N1	-1.813	-1.260
C2	-2.100	0.065
N3	-1.273	1.100
C4	0.000	0.703
C5	0.452	-0.621
C6	-0.538	-1.610
N7	1.837	-0.687
C8	2.179	0.572
N9	1.126	1.468
H10	-3.159	0.302
H11	-0.310	-2.674
H12	3.208	0.906
H13	1.166	2.473

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3554	2.4208	2.6727	2.3540	1.3229	3.6945	4.3925	4.0099	2.0620	2.0638	5.4682	4.7762
C2	1.3554		1.3253	2.1955	2.6433	2.2907	4.0081	4.3094	3.5182	1.0850	3.2719	5.3744	4.0586
N3	2.4208	1.3253		1.3329	2.4364	2.8077	3.5861	3.4918	2.4265	2.0480	3.8943	4.4847	2.7991
C4	2.6727	2.1955	1.3329		1.3995	2.3752	2.3037	2.1830	1.3607	3.1845	3.3913	3.2141	2.1192
C5	2.3540	2.6433	2.4364	1.3995		1.3994	1.3858	2.0986	2.1947	3.7276	2.1896	3.1500	3.1751
C6	1.3229	2.2907	2.8077	2.3752	1.3994		2.5471	3.4843	3.4986	3.2449	1.0877	4.5118	4.4242
N7	3.6945	4.0081	3.5861	2.3037	1.3858	2.5471		1.3048	2.2693	5.0927	2.9244	2.1018	3.2303
C8	4.3925	4.3094	3.4918	2.1830	2.0986	3.4843	1.3048		1.3828	5.3449	4.0899	1.0816	2.1538
N9	4.0099	3.5182	2.4265	1.3607	2.1947	3.4986	2.2693	1.3828		4.4406	4.3832	2.1566	1.0058
H10	2.0620	1.0850	2.0480	3.1845	3.7276	3.2449	5.0927	5.3449	4.4406		4.1201	6.3954	4.8396
H11	2.0638	3.2719	3.8943	3.3913	2.1896	1.0877	2.9244	4.0899	4.3832	4.1201		5.0183	5.3540
H12	5.4682	5.3744	4.4847	3.2141	3.1500	4.5118	2.1018	1.0816	2.1566	6.3954	5.0183		2.5735
H13	4.7762	4.0586	2.7991	2.1192	3.1751	4.4242	3.2303	2.1538	1.0058	4.8396	5.3540	2.5735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.116	N1	C2	H10	114.883
N1	C6	C5	119.678	N1	C6	H11	117.437
C2	N1	C6	117.578	C2	N3	C4	111.360
N3	C2	H10	116.000	N3	C4	C5	126.148
N3	C4	N9	128.534	C4	C5	C6	116.121
C4	C5	N7	111.599	C4	N9	C8	105.437
C4	N9	H13	126.493	C5	C4	N9	105.318
C5	C6	H11	122.886	C5	N7	C8	102.476
C6	C5	N7	132.280	N7	C8	N9	115.170
N7	C8	H12	123.194	C8	N9	H13	128.070
N9	C8	H12	121.636

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CCD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)