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	hartrees
Energy at 0K	-407.851123
Energy at 298.15K	-407.859383
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	3491	127.40
2	A'	3381	3159	1.09
3	A'	3335	3116	17.26
4	A'	3312	3095	8.47
5	A'	1690	1579	74.19
6	A'	1644	1536	48.50
7	A'	1555	1453	38.51
8	A'	1532	1431	7.65
9	A'	1476	1379	25.30
10	A'	1463	1367	25.36
11	A'	1413	1320	36.09
12	A'	1343	1255	40.39
13	A'	1336	1248	62.07
14	A'	1237	1156	3.03
15	A'	1175	1098	53.67
16	A'	1146	1071	7.68
17	A'	1101	1029	22.26
18	A'	982	918	0.06
19	A'	941	879	15.54
20	A'	827	773	13.93
21	A'	697	651	0.57
22	A'	598	559	2.97
23	A'	455	425	14.69
24	A"	1087	1016	0.87
25	A"	1035	967	12.54
26	A"	970	906	1.62
27	A"	910	850	29.80
28	A"	710	663	75.21
29	A"	682	637	79.15
30	A"	660	617	68.43
31	A"	481	449	2.74
32	A"	282	263	1.93
33	A"	253	236	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)