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	hartrees
Energy at 0K	-407.851123
Energy at 298.15K	-407.859401
HF Energy	-407.150069
Nuclear repulsion energy	410.683897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3517	127.40
2	A'	3381	3182	1.09
3	A'	3335	3139	17.26
4	A'	3312	3118	8.47
5	A'	1690	1591	74.19
6	A'	1644	1547	48.50
7	A'	1555	1463	38.51
8	A'	1532	1442	7.65
9	A'	1476	1389	25.30
10	A'	1463	1377	25.36
11	A'	1413	1330	36.09
12	A'	1343	1264	40.39
13	A'	1336	1258	62.07
14	A'	1237	1164	3.03
15	A'	1175	1106	53.67
16	A'	1146	1078	7.68
17	A'	1101	1037	22.26
18	A'	982	925	0.06
19	A'	941	886	15.54
20	A'	827	779	13.93
21	A'	697	656	0.57
22	A'	598	563	2.97
23	A'	455	428	14.69
24	A"	1087	1023	0.87
25	A"	1035	974	12.54
26	A"	970	913	1.62
27	A"	910	856	29.80
28	A"	710	668	75.21
29	A"	682	642	79.15
30	A"	660	621	68.43
31	A"	481	453	2.74
32	A"	282	265	1.93
33	A"	253	238	4.84

Atom	x (Å)	y (Å)
N1	-1.818	-1.268
C2	-2.132	0.057
N3	-1.285	1.083
C4	0.000	0.701
C5	0.453	-0.623
C6	-0.532	-1.609
N7	1.851	-0.678
C8	2.202	0.585
N9	1.129	1.477
H10	-3.179	0.290
H11	-0.289	-2.657
H12	3.217	0.922
H13	1.158	2.481

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3619	2.4109	2.6803	2.3610	1.3303	3.7164	4.4268	4.0272	2.0691	2.0652	5.4904	4.7869
C2	1.3619		1.3308	2.2276	2.6737	2.3103	4.0508	4.3667	3.5568	1.0727	3.2807	5.4185	4.0872
N3	2.4109	1.3308		1.3403	2.4358	2.7957	3.5968	3.5226	2.4455	2.0539	3.8706	4.5044	2.8150
C4	2.6803	2.2276	1.3403		1.4002	2.3713	2.3087	2.2055	1.3695	3.2059	3.3713	3.2243	2.1234
C5	2.3610	2.6737	2.4358	1.4002		1.3940	1.3990	2.1259	2.2063	3.7458	2.1655	3.1662	3.1833
C6	1.3303	2.3103	2.7957	2.3713	1.3940		2.5589	3.5061	3.5049	3.2581	1.0756	4.5235	4.4259
N7	3.7164	4.0508	3.5968	2.3087	1.3990	2.5589		1.3109	2.2729	5.1230	2.9159	2.1034	3.2338
C8	4.4268	4.3667	3.5226	2.2055	2.1259	3.5061	1.3109		1.3959	5.3899	4.0895	1.0689	2.1641
N9	4.0272	3.5568	2.4455	1.3695	2.2063	3.5049	2.2729	1.3959		4.4687	4.3710	2.1605	1.0042
H10	2.0691	1.0727	2.0539	3.2059	3.7458	3.2581	5.1230	5.3899	4.4687		4.1275	6.4273	4.8599
H11	2.0652	3.2807	3.8706	3.3713	2.1655	1.0756	2.9159	4.0895	4.3710	4.1275		5.0108	5.3385
H12	5.4904	5.4185	4.5044	3.2243	3.1662	4.5235	2.1034	1.0689	2.1605	6.4273	5.0108		2.5817
H13	4.7869	4.0872	2.8150	2.1234	3.1833	4.4259	3.2338	2.1641	1.0042	4.8599	5.3385	2.5817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.098	N1	C2	H10	115.889
N1	C6	C5	120.118	N1	C6	H11	117.884
C2	N1	C6	118.213	C2	N3	C4	113.009
N3	C2	H10	117.013	N3	C4	C5	125.435
N3	C4	N9	128.961	C4	C5	C6	116.127
C4	C5	N7	111.127	C4	N9	C8	105.787
C4	N9	H13	126.203	C5	C4	N9	105.604
C5	C6	H11	121.998	C5	N7	C8	103.298
C6	C5	N7	132.747	N7	C8	N9	114.185
N7	C8	H12	123.914	C8	N9	H13	128.010
N9	C8	H12	121.902

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CISD/3-21G

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: CISD/3-21G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)