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	hartrees
Energy at 0K	-410.757871
Energy at 298.15K	-410.765650
HF Energy	-409.466861
Nuclear repulsion energy	411.743756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3475	105.87
2	A'	3281	3098	1.56
3	A'	3227	3047	18.47
4	A'	3213	3034	11.77
5	A'	1704	1609	69.36
6	A'	1673	1580	80.04
7	A'	1583	1495	29.96
8	A'	1532	1447	17.17
9	A'	1472	1390	83.64
10	A'	1453	1372	8.34
11	A'	1400	1322	64.16
12	A'	1349	1274	13.74
13	A'	1319	1245	8.42
14	A'	1257	1187	56.21
15	A'	1232	1163	3.15
16	A'	1151	1087	7.37
17	A'	1113	1051	14.36
18	A'	960	906	0.32
19	A'	927	876	15.14
20	A'	817	772	14.58
21	A'	667	629	0.38
22	A'	577	544	3.46
23	A'	444	419	13.54
24	A"	995	940	0.08
25	A"	931	879	11.13
26	A"	885	836	8.99
27	A"	752	710	8.45
28	A"	665	628	5.50
29	A"	612	578	30.41
30	A"	487	460	121.38
31	A"	411	388	9.31
32	A"	245	231	0.01
33	A"	227	215	4.84

Atom	x (Å)	y (Å)
N1	-1.818	-1.262
C2	-2.105	0.065
N3	-1.275	1.103
C4	0.000	0.703
C5	0.452	-0.622
C6	-0.537	-1.610
N7	1.840	-0.690
C8	2.184	0.571
N9	1.128	1.468
H10	-3.164	0.303
H11	-0.307	-2.674
H12	3.212	0.907
H13	1.169	2.479

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3571	2.4263	2.6766	2.3582	1.3275	3.7020	4.4011	4.0160	2.0636	2.0679	5.4772	4.7867
C2	1.3571		1.3290	2.1992	2.6473	2.2942	4.0160	4.3181	3.5239	1.0854	3.2758	5.3828	4.0676
N3	2.4263	1.3290		1.3366	2.4413	2.8121	3.5943	3.4997	2.4306	2.0511	3.8992	4.4915	2.8050
C4	2.6766	2.1992	1.3366		1.3999	2.3746	2.3076	2.1877	1.3629	3.1889	3.3908	3.2184	2.1261
C5	2.3582	2.6473	2.4413	1.3999		1.3980	1.3895	2.1027	2.1965	3.7320	2.1879	3.1549	3.1825
C6	1.3275	2.2942	2.8121	2.3746	1.3980		2.5486	3.4868	3.4995	3.2495	1.0882	4.5152	4.4305
N7	3.7020	4.0160	3.5943	2.3076	1.3895	2.5486		1.3067	2.2724	5.1010	2.9233	2.1051	3.2387
C8	4.4011	4.3181	3.4997	2.1877	2.1027	3.4868	1.3067		1.3856	5.3541	4.0905	1.0817	2.1607
N9	4.0160	3.5239	2.4306	1.3629	2.1965	3.4995	2.2724	1.3856		4.4469	4.3834	2.1583	1.0114
H10	2.0636	1.0854	2.0511	3.1889	3.7320	3.2495	5.1010	5.3541	4.4469		4.1254	6.4041	4.8487
H11	2.0679	3.2758	3.8992	3.3908	2.1879	1.0882	2.9233	4.0905	4.3834	4.1254		5.0204	5.3599
H12	5.4772	5.3828	4.4915	3.2184	3.1549	4.5152	2.1051	1.0817	2.1583	6.4041	5.0204		2.5774
H13	4.7867	4.0676	2.8050	2.1261	3.1825	4.4305	3.2387	2.1607	1.0114	4.8487	5.3599	2.5774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.185	N1	C2	H10	114.859
N1	C6	C5	119.801	N1	C6	H11	117.401
C2	N1	C6	117.421	C2	N3	C4	111.188
N3	C2	H10	115.956	N3	C4	C5	126.264
N3	C4	N9	128.425	C4	C5	C6	116.141
C4	C5	N7	111.643	C4	N9	C8	105.492
C4	N9	H13	126.505	C5	C4	N9	105.311
C5	C6	H11	122.798	C5	N7	C8	102.455
C6	C5	N7	132.216	N7	C8	N9	115.100
N7	C8	H12	123.349	C8	N9	H13	128.003
N9	C8	H12	121.551

All results from a given calculation for C₅H₄N₄ (purine)

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

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)