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	hartrees
Energy at 0K	-410.876015
Energy at 298.15K	-410.883789
HF Energy	-409.546269
Nuclear repulsion energy	411.676545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3503	100.67
2	A'	3277	3114	0.60
3	A'	3229	3068	15.26
4	A'	3207	3048	10.33
5	A'	1661	1579	43.11
6	A'	1628	1547	33.34
7	A'	1511	1436	23.56
8	A'	1500	1425	19.89
9	A'	1450	1378	68.96
10	A'	1439	1367	7.46
11	A'	1394	1324	71.00
12	A'	1348	1281	34.50
13	A'	1329	1263	9.09
14	A'	1286	1222	27.72
15	A'	1211	1151	5.49
16	A'	1127	1071	10.84
17	A'	1112	1056	6.60
18	A'	945	898	0.40
19	A'	917	872	12.70
20	A'	803	763	11.19
21	A'	657	625	0.62
22	A'	567	539	3.91
23	A'	439	417	14.69
24	A"	956	908	0.16
25	A"	904	859	19.01
26	A"	847	805	13.89
27	A"	766	728	3.61
28	A"	663	630	1.11
29	A"	617	586	41.29
30	A"	509	484	99.50
31	A"	412	392	3.16
32	A"	239	227	0.42
33	A"	226	215	5.14

Atom	x (Å)	y (Å)
N1	-1.828	-1.262
C2	-2.125	0.061
N3	-1.276	1.096
C4	0.000	0.701
C5	0.456	-0.632
C6	-0.539	-1.618
N7	1.840	-0.679
C8	2.201	0.589
N9	1.140	1.468
H10	-3.184	0.304
H11	-0.302	-2.680
H12	3.226	0.941
H13	1.177	2.476

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3560	2.4222	2.6827	2.3689	1.3369	3.7142	4.4338	4.0325	2.0721	2.0828	5.5132	4.7963
C2	1.3560		1.3385	2.2189	2.6717	2.3087	4.0332	4.3574	3.5545	1.0873	3.2914	5.4222	4.0906
N3	2.4222	1.3385		1.3361	2.4470	2.8121	3.5868	3.5139	2.4444	2.0658	3.9000	4.5048	2.8148
C4	2.6827	2.2189	1.3361		1.4092	2.3804	2.3004	2.2036	1.3736	3.2089	3.3947	3.2347	2.1296
C5	2.3689	2.6717	2.4470	1.4092		1.4000	1.3854	2.1301	2.2088	3.7584	2.1835	3.1858	3.1908
C6	1.3369	2.3087	2.8121	2.3804	1.4000		2.5576	3.5179	3.5125	3.2695	1.0887	4.5520	4.4385
N7	3.7142	4.0332	3.5868	2.3004	1.3854	2.5576		1.3187	2.2586	5.1198	2.9314	2.1321	3.2240
C8	4.4338	4.3574	3.5139	2.2036	2.1301	3.5179	1.3187		1.3778	5.3925	4.1174	1.0838	2.1464
N9	4.0325	3.5545	2.4444	1.3736	2.2088	3.5125	2.2586	1.3778		4.4777	4.3915	2.1516	1.0085
H10	2.0721	1.0873	2.0658	3.2089	3.7584	3.2695	5.1198	5.3925	4.4777		4.1487	6.4415	4.8721
H11	2.0828	3.2914	3.9000	3.3947	2.1835	1.0887	2.9314	4.1174	4.3915	4.1487		5.0557	5.3639
H12	5.5132	5.4222	4.5048	3.2347	3.1858	4.5520	2.1321	1.0838	2.1516	6.4415	5.0557		2.5596
H13	4.7963	4.0906	2.8148	2.1296	3.1908	4.4385	3.2240	2.1464	1.0085	4.8721	5.3639	2.5596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.043	N1	C2	H10	115.568
N1	C6	C5	119.875	N1	C6	H11	117.970
C2	N1	C6	118.038	C2	N3	C4	112.123
N3	C2	H10	116.389	N3	C4	C5	126.065
N3	C4	N9	128.865	C4	C5	C6	115.857
C4	C5	N7	110.807	C4	N9	C8	106.435
C4	N9	H13	126.071	C5	C4	N9	105.070
C5	C6	H11	122.155	C5	N7	C8	103.927
C6	C5	N7	133.336	N7	C8	N9	113.761
N7	C8	H12	124.828	C8	N9	H13	127.495
N9	C8	H12	121.411

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)