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	hartrees
Energy at 0K	-410.792030
Energy at 298.15K	-410.799955
HF Energy	-409.500979
Nuclear repulsion energy	410.722233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3713	3553	112.97
2	A'	3282	3140	0.88
3	A'	3227	3087	17.03
4	A'	3217	3077	12.55
5	A'	1708	1634	56.70
6	A'	1678	1605	67.90
7	A'	1577	1509	29.36
8	A'	1533	1467	21.12
9	A'	1468	1405	88.53
10	A'	1448	1385	8.48
11	A'	1393	1333	53.73
12	A'	1339	1281	9.76
13	A'	1313	1256	1.60
14	A'	1257	1202	55.63
15	A'	1226	1173	5.41
16	A'	1148	1098	7.70
17	A'	1102	1055	12.54
18	A'	957	916	0.30
19	A'	927	887	14.30
20	A'	816	781	13.94
21	A'	664	635	0.47
22	A'	575	550	3.42
23	A'	445	426	12.68
24	A"	1012	968	0.18
25	A"	952	911	10.30
26	A"	904	865	7.30
27	A"	818	783	6.14
28	A"	671	642	5.68
29	A"	629	601	22.58
30	A"	496	475	88.02
31	A"	427	408	13.45
32	A"	251	240	0.30
33	A"	236	226	5.09

Atom	x (Å)	y (Å)
N1	-1.822	-1.267
C2	-2.106	0.063
N3	-1.277	1.105
C4	0.000	0.707
C5	0.456	-0.624
C6	-0.540	-1.616
N7	1.845	-0.692
C8	2.184	0.575
N9	1.129	1.474
H10	-3.172	0.303
H11	-0.308	-2.687
H12	3.219	0.915
H13	1.172	2.486

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3603	2.4337	2.6859	2.3666	1.3284	3.7111	4.4088	4.0271	2.0710	2.0750	5.4923	4.8009
C2	1.3603		1.3312	2.2021	2.6525	2.2965	4.0222	4.3206	3.5290	1.0928	3.2855	5.3925	4.0765
N3	2.4337	1.3312		1.3380	2.4483	2.8197	3.6023	3.5022	2.4342	2.0574	3.9139	4.5003	2.8122
C4	2.6859	2.2021	1.3380		1.4066	2.3852	2.3151	2.1884	1.3649	3.1977	3.4077	3.2256	2.1307
C5	2.3666	2.6525	2.4483	1.4066		1.4062	1.3903	2.1030	2.2032	3.7447	2.2002	3.1624	3.1912
C6	1.3284	2.2965	2.8197	2.3852	1.4062		2.5576	3.4960	3.5123	3.2578	1.0952	4.5316	4.4455
N7	3.7111	4.0222	3.6023	2.3151	1.3903	2.5576		1.3111	2.2814	5.1145	2.9354	2.1142	3.2482
C8	4.4088	4.3206	3.5022	2.1884	2.1030	3.4960	1.3111		1.3871	5.3633	4.1050	1.0891	2.1628
N9	4.0271	3.5290	2.4342	1.3649	2.2032	3.5123	2.2814	1.3871		4.4574	4.4023	2.1637	1.0127
H10	2.0710	1.0928	2.0574	3.1977	3.7447	3.2578	5.1145	5.3633	4.4574		4.1401	6.4201	4.8621
H11	2.0750	3.2855	3.9139	3.4077	2.2002	1.0952	2.9354	4.1050	4.4023	4.1401		5.0413	5.3807
H12	5.4923	5.3925	4.5003	3.2256	3.1624	4.5316	2.1142	1.0891	2.1637	6.4201	5.0413		2.5800
H13	4.8009	4.0765	2.8122	2.1307	3.1912	4.4455	3.2482	2.1628	1.0127	4.8621	5.3807	2.5800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.437	N1	C2	H10	114.748
N1	C6	C5	119.843	N1	C6	H11	117.454
C2	N1	C6	117.323	C2	N3	C4	111.176
N3	C2	H10	115.815	N3	C4	C5	126.236
N3	C4	N9	128.472	C4	C5	C6	115.985
C4	C5	N7	111.724	C4	N9	C8	105.347
C4	N9	H13	126.687	C5	C4	N9	105.292
C5	C6	H11	122.704	C5	N7	C8	102.207
C6	C5	N7	132.290	N7	C8	N9	115.429
N7	C8	H12	123.226	C8	N9	H13	127.965
N9	C8	H12	121.345

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)