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	hartrees
Energy at 0K	-410.156975
Energy at 298.15K	-410.164620
HF Energy	-409.296107
Nuclear repulsion energy	401.656464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3535	115.60
2	A'	3292	3178	1.30
3	A'	3248	3135	11.52
4	A'	3221	3109	7.54
5	A'	1579	1525	50.44
6	A'	1541	1487	18.62
7	A'	1441	1391	52.96
8	A'	1424	1375	1.30
9	A'	1397	1348	10.98
10	A'	1383	1335	48.00
11	A'	1318	1273	3.97
12	A'	1278	1234	70.14
13	A'	1237	1194	8.56
14	A'	1210	1168	75.72
15	A'	1144	1105	1.95
16	A'	1089	1051	12.79
17	A'	1043	1007	4.10
18	A'	919	887	0.61
19	A'	879	848	14.32
20	A'	756	730	7.13
21	A'	643	621	0.49
22	A'	554	535	2.35
23	A'	424	409	16.88
24	A"	911	880	0.44
25	A"	862	832	32.22
26	A"	811	783	9.79
27	A"	772	745	11.08
28	A"	656	633	70.78
29	A"	635	613	107.78
30	A"	600	580	0.35
31	A"	410	396	0.69
32	A"	237	229	2.34
33	A"	213	206	4.60

Atom	x (Å)	y (Å)
N1	-1.853	-1.303
C2	-2.183	0.052
N3	-1.318	1.110
C4	0.000	0.723
C5	0.469	-0.640
C6	-0.534	-1.657
N7	1.889	-0.690
C8	2.248	0.614
N9	1.151	1.512
H10	-3.246	0.282
H11	-0.294	-2.721
H12	3.275	0.957
H13	1.183	2.528

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3947	2.4712	2.7457	2.4142	1.3655	3.7917	4.5266	4.1172	2.1100	2.1072	5.6039	4.8879
C2	1.3947		1.3661	2.2835	2.7402	2.3749	4.1387	4.4658	3.6397	1.0875	3.3552	5.5323	4.1779
N3	2.4712	1.3661		1.3731	2.5005	2.8758	3.6771	3.5995	2.5017	2.0980	3.9651	4.5954	2.8747
C4	2.7457	2.2835	1.3731		1.4419	2.4400	2.3591	2.2502	1.3957	3.2755	3.4571	3.2835	2.1577
C5	2.4142	2.7402	2.5005	1.4419		1.4284	1.4212	2.1769	2.2583	3.8270	2.2164	3.2292	3.2478
C6	1.3655	2.3749	2.8758	2.4400	1.4284		2.6092	3.5916	3.5901	3.3337	1.0904	4.6202	4.5240
N7	3.7917	4.1387	3.6771	2.3591	1.4212	2.6092		1.3528	2.3225	5.2257	2.9821	2.1526	3.2947
C8	4.5266	4.4658	3.5995	2.2502	2.1769	3.5916	1.3528		1.4171	5.5032	4.1938	1.0832	2.1901
N9	4.1172	3.6397	2.5017	1.3957	2.2583	3.5901	2.3225	1.4171		4.5658	4.4735	2.1953	1.0163
H10	2.1100	1.0875	2.0980	3.2755	3.8270	3.3337	5.2257	5.5032	4.5658		4.2106	6.5556	4.9652
H11	2.1072	3.3552	3.9651	3.4571	2.2164	1.0904	2.9821	4.1938	4.4735	4.2106		5.1254	5.4531
H12	5.6039	5.5323	4.5954	3.2835	3.2292	4.6202	2.1526	1.0832	2.1953	6.5556	5.1254		2.6168
H13	4.8879	4.1779	2.8747	2.1577	3.2478	4.5240	3.2947	2.1901	1.0163	4.9652	5.4531	2.6168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.037	N1	C2	H10	115.883
N1	C6	C5	119.545	N1	C6	H11	117.753
C2	N1	C6	118.725	C2	N3	C4	112.950
N3	C2	H10	117.080	N3	C4	C5	125.298
N3	C4	N9	129.243	C4	C5	C6	116.444
C4	C5	N7	110.967	C4	N9	C8	106.258
C4	N9	H13	126.185	C5	C4	N9	105.458
C5	C6	H11	122.701	C5	N7	C8	103.370
C6	C5	N7	132.588	N7	C8	N9	113.947
N7	C8	H12	123.804	C8	N9	H13	127.558
N9	C8	H12	122.249

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)