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	hartrees
Energy at 0K	-410.128961
Energy at 298.15K	-410.136472
HF Energy	-409.248439
Nuclear repulsion energy	404.690722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3505	107.42
2	A'	3297	3155	0.85
3	A'	3256	3116	13.82
4	A'	3223	3084	8.01
5	A'	1608	1539	50.23
6	A'	1571	1504	17.93
7	A'	1464	1401	50.58
8	A'	1449	1386	0.63
9	A'	1410	1349	6.23
10	A'	1405	1345	41.80
11	A'	1334	1276	12.34
12	A'	1293	1237	73.87
13	A'	1258	1203	6.81
14	A'	1228	1175	67.82
15	A'	1176	1125	1.30
16	A'	1088	1041	12.51
17	A'	1072	1026	4.57
18	A'	937	896	0.30
19	A'	895	856	12.80
20	A'	780	746	8.49
21	A'	653	624	0.55
22	A'	561	537	2.63
23	A'	429	410	15.81
24	A"	925	885	0.63
25	A"	858	821	23.33
26	A"	798	763	17.24
27	A"	661	633	4.35
28	A"	635	608	0.00
29	A"	578	553	127.15
30	A"	512	490	77.47
31	A"	394	377	0.10
32	A"	230	220	2.13
33	A"	199	190	1.66

Atom	x (Å)	y (Å)
N1	-1.836	-1.298
C2	-2.160	0.051
N3	-1.306	1.105
C4	0.000	0.716
C5	0.462	-0.635
C6	-0.526	-1.646
N7	1.873	-0.687
C8	2.225	0.609
N9	1.138	1.506
H10	-3.220	0.278
H11	-0.283	-2.707
H12	3.250	0.953
H13	1.166	2.518

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3865	2.4607	2.7255	2.3925	1.3557	3.7593	4.4865	4.0873	2.0972	2.0977	5.5618	4.8548
C2	1.3865		1.3572	2.2606	2.7108	2.3556	4.1004	4.4206	3.6053	1.0839	3.3361	5.4847	4.1413
N3	2.4607	1.3572		1.3629	2.4810	2.8598	3.6500	3.5656	2.4771	2.0850	3.9473	4.5583	2.8471
C4	2.7255	2.2606	1.3629		1.4280	2.4204	2.3409	2.2273	1.3851	3.2498	3.4350	3.2582	2.1457
C5	2.3925	2.7108	2.4810	1.4280		1.4144	1.4117	2.1572	2.2444	3.7940	2.2022	3.2078	3.2299
C6	1.3557	2.3556	2.8598	2.4204	1.4144		2.5837	3.5574	3.5642	3.3106	1.0885	4.5841	4.4944
N7	3.7593	4.1004	3.6500	2.3409	1.4117	2.5837		1.3438	2.3129	5.1840	2.9539	2.1418	3.2824
C8	4.4865	4.4206	3.5656	2.2273	2.1572	3.5574	1.3438		1.4083	5.4549	4.1576	1.0810	2.1824
N9	4.0873	3.6053	2.4771	1.3851	2.2444	3.5642	2.3129	1.4083		4.5279	4.4457	2.1823	1.0125
H10	2.0972	1.0839	2.0850	3.2498	3.7940	3.3106	5.1840	5.4549	4.5279		4.1881	6.5048	4.9246
H11	2.0977	3.3361	3.9473	3.4350	2.2022	1.0885	2.9539	4.1576	4.4457	4.1881		5.0867	5.4217
H12	5.5618	5.4847	4.5583	3.2582	3.2078	4.5841	2.1418	1.0810	2.1823	6.5048	5.0867		2.6056
H13	4.8548	4.1413	2.8471	2.1457	3.2299	4.4944	3.2824	2.1824	1.0125	4.9246	5.4217	2.6056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.485	N1	C2	H10	115.640
N1	C6	C5	119.451	N1	C6	H11	117.826
C2	N1	C6	118.410	C2	N3	C4	112.420
N3	C2	H10	116.875	N3	C4	C5	125.476
N3	C4	N9	128.689	C4	C5	C6	116.757
C4	C5	N7	111.043	C4	N9	C8	105.752
C4	N9	H13	126.287	C5	C4	N9	105.835
C5	C6	H11	122.723	C5	N7	C8	103.022
C6	C5	N7	132.199	N7	C8	N9	114.348
N7	C8	H12	123.722	C8	N9	H13	127.961
N9	C8	H12	121.930

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)