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	hartrees
Energy at 0K	-410.745099
Energy at 298.15K	-410.752925
HF Energy	-409.467802
Nuclear repulsion energy	412.386813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3721	3493	116.80
2	A'	3312	3109	0.80
3	A'	3260	3060	16.23
4	A'	3246	3047	9.60
5	A'	1720	1614	60.26
6	A'	1690	1586	70.86
7	A'	1593	1496	29.97
8	A'	1550	1455	19.77
9	A'	1487	1395	91.66
10	A'	1467	1377	8.60
11	A'	1413	1326	61.41
12	A'	1361	1278	14.29
13	A'	1331	1250	6.44
14	A'	1263	1186	59.31
15	A'	1243	1167	3.52
16	A'	1162	1091	8.38
17	A'	1126	1057	13.21
18	A'	968	909	0.20
19	A'	936	879	15.12
20	A'	824	774	14.24
21	A'	672	631	0.35
22	A'	581	545	3.41
23	A'	448	420	13.74
24	A"	996	935	0.03
25	A"	929	872	13.50
26	A"	885	831	9.98
27	A"	749	703	6.89
28	A"	670	629	4.78
29	A"	616	578	32.63
30	A"	494	464	123.19
31	A"	418	392	7.23
32	A"	248	232	0.09
33	A"	229	215	4.52

Atom	x (Å)	y (Å)
N1	-1.813	-1.259
C2	-2.101	0.065
N3	-1.273	1.101
C4	0.000	0.703
C5	0.451	-0.621
C6	-0.536	-1.609
N7	1.836	-0.689
C8	2.180	0.571
N9	1.127	1.466
H10	-3.158	0.302
H11	-0.308	-2.670
H12	3.206	0.905
H13	1.169	2.474

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3554	2.4211	2.6715	2.3529	1.3241	3.6932	4.3922	4.0087	2.0605	2.0633	5.4657	4.7784
C2	1.3554		1.3257	2.1956	2.6430	2.2916	4.0082	4.3103	3.5185	1.0828	3.2709	5.3728	4.0616
N3	2.4211	1.3257		1.3343	2.4372	2.8083	3.5874	3.4935	2.4277	2.0465	3.8928	4.4836	2.8022
C4	2.6715	2.1956	1.3343		1.3984	2.3728	2.3033	2.1835	1.3609	3.1829	3.3868	3.2122	2.1226
C5	2.3529	2.6430	2.4372	1.3984		1.3969	1.3859	2.0992	2.1935	3.7252	2.1854	3.1488	3.1772
C6	1.3241	2.2916	2.8083	2.3728	1.3969		2.5440	3.4822	3.4957	3.2441	1.0856	4.5079	4.4248
N7	3.6932	4.0082	3.5874	2.3033	1.3859	2.5440		1.3055	2.2684	5.0906	2.9190	2.1016	3.2322
C8	4.3922	4.3103	3.4935	2.1835	2.0992	3.4822	1.3055		1.3822	5.3439	4.0854	1.0793	2.1549
N9	4.0087	3.5185	2.4277	1.3609	2.1935	3.4957	2.2684	1.3822		4.4395	4.3779	2.1537	1.0089
H10	2.0605	1.0828	2.0465	3.1829	3.7252	3.2441	5.0906	5.3439	4.4395		4.1179	6.3919	4.8413
H11	2.0633	3.2709	3.8928	3.3868	2.1854	1.0856	2.9190	4.0854	4.3779	4.1179		5.0126	5.3521
H12	5.4657	5.3728	4.4836	3.2122	3.1488	4.5079	2.1016	1.0793	2.1537	6.3919	5.0126		2.5711
H13	4.7784	4.0616	2.8022	2.1226	3.1772	4.4248	3.2322	2.1549	1.0089	4.8413	5.3521	2.5711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.115	N1	C2	H10	114.897
N1	C6	C5	119.679	N1	C6	H11	117.454
C2	N1	C6	117.568	C2	N3	C4	111.256
N3	C2	H10	115.988	N3	C4	C5	126.202
N3	C4	N9	128.503	C4	C5	C6	116.179
C4	C5	N7	111.634	C4	N9	C8	105.497
C4	N9	H13	126.550	C5	C4	N9	105.296
C5	C6	H11	122.867	C5	N7	C8	102.474
C6	C5	N7	132.187	N7	C8	N9	115.100
N7	C8	H12	123.309	C8	N9	H13	127.953
N9	C8	H12	121.591

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)