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	hartrees
Energy at 0K	-410.140791
Energy at 298.15K	-410.148313
HF Energy	-409.248589
Nuclear repulsion energy	404.749568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3480	107.51
2	A'	3298	3133	0.84
3	A'	3257	3094	13.76
4	A'	3223	3062	7.97
5	A'	1609	1528	50.16
6	A'	1572	1493	17.90
7	A'	1464	1391	50.53
8	A'	1449	1377	0.67
9	A'	1411	1340	6.10
10	A'	1406	1336	41.88
11	A'	1334	1267	12.33
12	A'	1293	1229	73.90
13	A'	1258	1195	6.84
14	A'	1228	1167	67.86
15	A'	1176	1118	1.30
16	A'	1088	1034	12.55
17	A'	1073	1019	4.55
18	A'	937	890	0.30
19	A'	895	851	12.78
20	A'	780	741	8.49
21	A'	653	620	0.55
22	A'	561	533	2.63
23	A'	429	408	15.81
24	A"	926	880	0.64
25	A"	859	816	23.37
26	A"	799	759	17.11
27	A"	663	630	4.09
28	A"	636	604	0.01
29	A"	580	551	127.32
30	A"	516	490	77.50
31	A"	395	375	0.08
32	A"	231	220	2.16
33	A"	200	190	1.67

Atom	x (Å)	y (Å)
N1	-1.836	-1.297
C2	-2.160	0.051
N3	-1.306	1.105
C4	0.000	0.716
C5	0.462	-0.634
C6	-0.526	-1.646
N7	1.873	-0.687
C8	2.224	0.609
N9	1.138	1.505
H10	-3.220	0.278
H11	-0.282	-2.707
H12	3.249	0.953
H13	1.165	2.518

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3863	2.4603	2.7251	2.3920	1.3555	3.7586	4.4858	4.0867	2.0969	2.0974	5.5609	4.8542
C2	1.3863		1.3570	2.2603	2.7104	2.3553	4.0998	4.4199	3.6048	1.0838	3.3357	5.4840	4.1407
N3	2.4603	1.3570		1.3627	2.4806	2.8593	3.6494	3.5650	2.4767	2.0847	3.9467	4.5577	2.8467
C4	2.7251	2.2603	1.3627		1.4277	2.4200	2.3405	2.2270	1.3849	3.2494	3.4345	3.2578	2.1454
C5	2.3920	2.7104	2.4806	1.4277		1.4141	1.4114	2.1568	2.2441	3.7935	2.2019	3.2074	3.2295
C6	1.3555	2.3553	2.8593	2.4200	1.4141		2.5832	3.5568	3.5636	3.3102	1.0884	4.5833	4.4938
N7	3.7586	4.0998	3.6494	2.3405	1.4114	2.5832		1.3436	2.3126	5.1832	2.9533	2.1415	3.2821
C8	4.4858	4.4199	3.5650	2.2270	2.1568	3.5568	1.3436		1.4081	5.4542	4.1569	1.0809	2.1823
N9	4.0867	3.6048	2.4767	1.3849	2.2441	3.5636	2.3126	1.4081		4.5273	4.4451	2.1820	1.0125
H10	2.0969	1.0838	2.0847	3.2494	3.7935	3.3102	5.1832	5.4542	4.5273		4.1876	6.5040	4.9239
H11	2.0974	3.3357	3.9467	3.4345	2.2019	1.0884	2.9533	4.1569	4.4451	4.1876		5.0859	5.4211
H12	5.5609	5.4840	4.5577	3.2578	3.2074	4.5833	2.1415	1.0809	2.1820	6.5040	5.0859		2.6054
H13	4.8542	4.1407	2.8467	2.1454	3.2295	4.4938	3.2821	2.1823	1.0125	4.9239	5.4211	2.6054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.481	N1	C2	H10	115.642
N1	C6	C5	119.452	N1	C6	H11	117.824
C2	N1	C6	118.410	C2	N3	C4	112.422
N3	C2	H10	116.877	N3	C4	C5	125.474
N3	C4	N9	128.687	C4	C5	C6	116.761
C4	C5	N7	111.044	C4	N9	C8	105.747
C4	N9	H13	126.286	C5	C4	N9	105.840
C5	C6	H11	122.724	C5	N7	C8	103.020
C6	C5	N7	132.195	N7	C8	N9	114.349
N7	C8	H12	123.720	C8	N9	H13	127.966
N9	C8	H12	121.931

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)