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	hartrees
Energy at 0K	-410.809943
Energy at 298.15K	-410.817737
HF Energy	-409.475697
Nuclear repulsion energy	412.049074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3486	115.79
2	A'	3330	3112	0.62
3	A'	3274	3059	17.11
4	A'	3259	3045	10.52
5	A'	1679	1569	44.05
6	A'	1645	1537	32.99
7	A'	1536	1435	26.22
8	A'	1518	1419	21.87
9	A'	1468	1372	62.60
10	A'	1449	1354	7.70
11	A'	1415	1322	72.20
12	A'	1365	1276	31.81
13	A'	1347	1259	9.82
14	A'	1303	1217	28.44
15	A'	1223	1142	5.05
16	A'	1139	1064	8.30
17	A'	1119	1045	6.48
18	A'	948	886	0.42
19	A'	921	860	12.75
20	A'	809	756	11.88
21	A'	660	617	0.79
22	A'	571	533	4.03
23	A'	441	412	13.91
24	A"	970	907	0.09
25	A"	910	850	14.13
26	A"	863	806	10.59
27	A"	734	686	2.46
28	A"	665	622	0.52
29	A"	616	575	49.60
30	A"	520	486	95.38
31	A"	413	386	1.18
32	A"	241	226	0.47
33	A"	228	213	3.41

Atom	x (Å)	y (Å)
N1	-1.812	-1.264
C2	-2.105	0.063
N3	-1.275	1.104
C4	0.000	0.705
C5	0.455	-0.625
C6	-0.531	-1.614
N7	1.834	-0.693
C8	2.178	0.579
N9	1.125	1.472
H10	-3.158	0.297
H11	-0.299	-2.671
H12	3.199	0.917
H13	1.165	2.478

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3582	2.4277	2.6761	2.3554	1.3287	3.6907	4.3952	4.0139	2.0609	2.0668	5.4649	4.7821
C2	1.3582		1.3317	2.2009	2.6505	2.3001	4.0107	4.3140	3.5243	1.0792	3.2766	5.3722	4.0658
N3	2.4277	1.3317		1.3354	2.4452	2.8180	3.5903	3.4923	2.4281	2.0493	3.8990	4.4774	2.8005
C4	2.6761	2.2009	1.3354		1.4059	2.3796	2.3061	2.1817	1.3614	3.1847	3.3898	3.2059	2.1216
C5	2.3554	2.6505	2.4452	1.4059		1.3964	1.3809	2.1020	2.2011	3.7289	2.1807	3.1474	3.1835
C6	1.3287	2.3001	2.8180	2.3796	1.3964		2.5379	3.4852	3.5021	3.2493	1.0820	4.5071	4.4301
N7	3.6907	4.0107	3.5903	2.3061	1.3809	2.5379		1.3172	2.2772	5.0895	2.9093	2.1100	3.2406
C8	4.3952	4.3140	3.4923	2.1817	2.1020	3.4852	1.3172		1.3802	5.3439	4.0863	1.0753	2.1525
N9	4.0139	3.5243	2.4281	1.3614	2.2011	3.5021	2.2772	1.3802		4.4420	4.3808	2.1465	1.0075
H10	2.0609	1.0792	2.0493	3.1847	3.7289	3.2493	5.0895	5.3439	4.4420		4.1215	6.3874	4.8429
H11	2.0668	3.2766	3.8990	3.3898	2.1807	1.0820	2.9093	4.0863	4.3808	4.1215		5.0106	5.3536
H12	5.4649	5.3722	4.4774	3.2059	3.1474	4.5071	2.1100	1.0753	2.1465	6.3874	5.0106		2.5640
H13	4.7821	4.0658	2.8005	2.1216	3.1835	4.4301	3.2406	2.1525	1.0075	4.8429	5.3536	2.5640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.979	N1	C2	H10	114.982
N1	C6	C5	119.585	N1	C6	H11	117.669
C2	N1	C6	117.744	C2	N3	C4	111.224
N3	C2	H10	116.039	N3	C4	C5	126.226
N3	C4	N9	128.404	C4	C5	C6	116.241
C4	C5	N7	111.683	C4	N9	C8	105.455
C4	N9	H13	126.517	C5	C4	N9	105.370
C5	C6	H11	122.746	C5	N7	C8	102.330
C6	C5	N7	132.076	N7	C8	N9	115.161
N7	C8	H12	123.441	C8	N9	H13	128.028
N9	C8	H12	121.398

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)