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	hartrees
Energy at 0K	-411.174371
Energy at 298.15K	-411.182227
HF Energy	-409.618628
Nuclear repulsion energy	412.916730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3495	115.30
2	A'	3284	3124	0.23
3	A'	3231	3074	9.79
4	A'	3213	3057	7.09
5	A'	1648	1568	44.94
6	A'	1623	1544	33.61
7	A'	1503	1430	23.24
8	A'	1492	1419	12.02
9	A'	1442	1372	63.99
10	A'	1423	1354	10.68
11	A'	1396	1329	68.06
12	A'	1344	1279	31.79
13	A'	1325	1261	15.62
14	A'	1281	1219	25.82
15	A'	1206	1147	5.30
16	A'	1125	1071	8.41
17	A'	1097	1044	7.89
18	A'	941	895	0.25
19	A'	913	868	12.23
20	A'	802	763	11.50
21	A'	655	623	0.70
22	A'	565	538	3.89
23	A'	440	419	13.77
24	A"	978	930	0.39
25	A"	926	881	15.15
26	A"	877	834	8.61
27	A"	804	765	5.25
28	A"	667	634	2.57
29	A"	627	596	27.17
30	A"	531	505	86.61
31	A"	421	401	2.32
32	A"	245	233	0.96
33	A"	231	220	4.04

Atom	x (Å)	y (Å)
N1	-1.822	-1.251
C2	-2.112	0.068
N3	-1.267	1.101
C4	0.000	0.699
C5	0.452	-0.632
C6	-0.539	-1.611
N7	1.830	-0.690
C8	2.188	0.578
N9	1.138	1.460
H10	-3.164	0.315
H11	-0.309	-2.668
H12	3.207	0.926
H13	1.182	2.466

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3503	2.4168	2.6689	2.3573	1.3326	3.6955	4.4072	4.0141	2.0622	2.0736	5.4799	4.7790
C2	1.3503		1.3349	2.2045	2.6585	2.3004	4.0147	4.3299	3.5358	1.0806	3.2771	5.3878	4.0746
N3	2.4168	1.3349		1.3295	2.4418	2.8081	3.5781	3.4942	2.4318	2.0535	3.8897	4.4776	2.8037
C4	2.6689	2.2045	1.3295		1.4061	2.3719	2.2976	2.1909	1.3690	3.1874	3.3817	3.2149	2.1256
C5	2.3573	2.6585	2.4418	1.4061		1.3931	1.3791	2.1154	2.2018	3.7386	2.1739	3.1644	3.1826
C6	1.3326	2.3004	2.8081	2.3719	1.3931		2.5422	3.4965	3.4990	3.2556	1.0826	4.5239	4.4248
N7	3.6955	4.0147	3.5781	2.2976	1.3791	2.5422		1.3170	2.2586	5.0946	2.9140	2.1223	3.2211
C8	4.4072	4.3299	3.4942	2.1909	2.1154	3.4965	1.3170		1.3711	5.3582	4.0953	1.0770	2.1386
N9	4.0141	3.5358	2.4318	1.3690	2.2018	3.4990	2.2586	1.3711		4.4520	4.3748	2.1369	1.0064
H10	2.0622	1.0806	2.0535	3.1874	3.7386	3.2556	5.0946	5.3582	4.4520		4.1297	6.4003	4.8494
H11	2.0736	3.2771	3.8897	3.3817	2.1739	1.0826	2.9140	4.0953	4.3748	4.1297		5.0277	5.3462
H12	5.4799	5.3878	4.4776	3.2149	3.1644	4.5239	2.1223	1.0770	2.1369	6.4003	5.0277		2.5438
H13	4.7790	4.0746	2.8037	2.1256	3.1826	4.4248	3.2211	2.1386	1.0064	4.8494	5.3462	2.5438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.331	N1	C2	H10	115.618
N1	C6	C5	119.718	N1	C6	H11	117.949
C2	N1	C6	118.063	C2	N3	C4	111.658
N3	C2	H10	116.051	N3	C4	C5	126.383
N3	C4	N9	128.614	C4	C5	C6	115.847
C4	C5	N7	111.162	C4	N9	C8	106.177
C4	N9	H13	126.295	C5	C4	N9	105.003
C5	C6	H11	122.334	C5	N7	C8	103.347
C6	C5	N7	132.991	N7	C8	N9	114.311
N7	C8	H12	124.565	C8	N9	H13	127.527
N9	C8	H12	121.123

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)