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	hartrees
Energy at 0K	-410.793942
Energy at 298.15K	-410.801743
HF Energy	-409.476480
Nuclear repulsion energy	411.752563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3538	106.33
2	A'	3319	3124	1.92
3	A'	3262	3071	19.97
4	A'	3252	3062	14.27
5	A'	1703	1603	71.87
6	A'	1669	1571	83.45
7	A'	1585	1492	30.98
8	A'	1530	1440	16.67
9	A'	1471	1385	79.73
10	A'	1457	1371	5.72
11	A'	1399	1317	62.59
12	A'	1350	1271	15.81
13	A'	1320	1243	9.79
14	A'	1255	1181	53.31
15	A'	1231	1158	2.41
16	A'	1149	1082	6.74
17	A'	1109	1044	14.61
18	A'	957	901	0.36
19	A'	924	870	14.87
20	A'	815	768	14.42
21	A'	665	626	0.40
22	A'	575	541	3.36
23	A'	443	417	12.99
24	A"	1002	943	0.14
25	A"	937	882	9.22
26	A"	894	841	7.79
27	A"	747	704	7.51
28	A"	663	624	4.34
29	A"	611	575	32.39
30	A"	493	464	114.23
31	A"	409	385	6.51
32	A"	243	229	0.03
33	A"	226	213	4.35

Atom	x (Å)	y (Å)
N1	-1.819	-1.261
C2	-2.105	0.066
N3	-1.275	1.105
C4	0.000	0.703
C5	0.452	-0.622
C6	-0.538	-1.610
N7	1.841	-0.691
C8	2.185	0.570
N9	1.128	1.468
H10	-3.158	0.303
H11	-0.308	-2.668
H12	3.207	0.906
H13	1.170	2.473

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3572	2.4273	2.6772	2.3594	1.3281	3.7041	4.4027	4.0172	2.0591	2.0645	5.4731	4.7834
C2	1.3572		1.3295	2.1994	2.6481	2.2943	4.0177	4.3193	3.5245	1.0798	3.2712	5.3778	4.0648
N3	2.4273	1.3295		1.3371	2.4427	2.8128	3.5965	3.5012	2.4312	2.0466	3.8943	4.4866	2.8024
C4	2.6772	2.1994	1.3371		1.4004	2.3745	2.3091	2.1888	1.3634	3.1837	3.3847	3.2132	2.1219
C5	2.3594	2.6481	2.4427	1.4004		1.3981	1.3903	2.1031	2.1973	3.7273	2.1820	3.1500	3.1777
C6	1.3281	2.2943	2.8128	2.3745	1.3981		2.5497	3.4874	3.5001	3.2445	1.0825	4.5108	4.4257
N7	3.7041	4.0177	3.5965	2.3091	1.3903	2.5497		1.3070	2.2738	5.0971	2.9196	2.1011	3.2345
C8	4.4027	4.3193	3.5012	2.1888	2.1031	3.4874	1.3070		1.3867	5.3498	4.0859	1.0758	2.1569
N9	4.0172	3.5245	2.4312	1.3634	2.1973	3.5001	2.2738	1.3867		4.4425	4.3783	2.1533	1.0058
H10	2.0591	1.0798	2.0466	3.1837	3.7273	3.2445	5.0971	5.3498	4.4425		4.1170	6.3937	4.8422
H11	2.0645	3.2712	3.8943	3.3847	2.1820	1.0825	2.9196	4.0859	4.3783	4.1170		5.0120	5.3491
H12	5.4731	5.3778	4.4866	3.2132	3.1500	4.5108	2.1011	1.0758	2.1533	6.3937	5.0120		2.5702
H13	4.7834	4.0648	2.8024	2.1219	3.1777	4.4257	3.2345	2.1569	1.0058	4.8422	5.3491	2.5702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.230	N1	C2	H10	114.848
N1	C6	C5	119.849	N1	C6	H11	117.474
C2	N1	C6	117.380	C2	N3	C4	111.137
N3	C2	H10	115.922	N3	C4	C5	126.312
N3	C4	N9	128.382	C4	C5	C6	116.093
C4	C5	N7	111.668	C4	N9	C8	105.474
C4	N9	H13	126.519	C5	C4	N9	105.306
C5	C6	H11	122.678	C5	N7	C8	102.427
C6	C5	N7	132.239	N7	C8	N9	115.125
N7	C8	H12	123.433	C8	N9	H13	128.007
N9	C8	H12	121.442

All results from a given calculation for C₅H₄N₄ (purine)

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

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)