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	hartrees
Energy at 0K	-410.837407
Energy at 298.15K	-410.844972
HF Energy	-409.486113
Nuclear repulsion energy	411.528264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3484	116.25
2	A'	3331	3128	0.28
3	A'	3281	3081	9.58
4	A'	3259	3061	6.98
5	A'	1668	1566	48.13
6	A'	1636	1536	37.20
7	A'	1522	1430	30.29
8	A'	1508	1417	18.12
9	A'	1459	1370	67.20
10	A'	1442	1355	8.72
11	A'	1408	1323	69.96
12	A'	1359	1277	35.23
13	A'	1339	1257	12.62
14	A'	1295	1216	27.41
15	A'	1216	1142	4.30
16	A'	1131	1063	11.03
17	A'	1115	1047	7.33
18	A'	945	888	0.02
19	A'	918	862	10.95
20	A'	806	757	9.91
21	A'	659	619	0.40
22	A'	569	534	3.22
23	A'	443	416	14.81
24	A"	958	900	0.28
25	A"	884	831	20.56
26	A"	849	798	16.76
27	A"	656	616	7.57
28	A"	642	603	2.69
29	A"	570	536	32.61
30	A"	459	431	89.60
31	A"	384	360	1.72
32	A"	222	209	0.18
33	A"	199	187	4.27

Atom	x (Å)	y (Å)
N1	-1.813	-1.268
C2	-2.111	0.059
N3	-1.277	1.101
C4	0.000	0.706
C5	0.456	-0.625
C6	-0.528	-1.618
N7	1.837	-0.689
C8	2.182	0.585
N9	1.125	1.475
H10	-3.164	0.292
H11	-0.297	-2.675
H12	3.203	0.923
H13	1.164	2.484

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3603	2.4286	2.6799	2.3580	1.3313	3.6954	4.4035	4.0198	2.0637	2.0685	5.4732	4.7894
C2	1.3603		1.3338	2.2073	2.6562	2.3058	4.0177	4.3244	3.5321	1.0787	3.2812	5.3829	4.0744
N3	2.4286	1.3338		1.3371	2.4463	2.8201	3.5919	3.4974	2.4316	2.0526	3.9010	4.4835	2.8058
C4	2.6799	2.2073	1.3371		1.4071	2.3830	2.3062	2.1851	1.3633	3.1908	3.3935	3.2100	2.1253
C5	2.3580	2.6562	2.4463	1.4071		1.3978	1.3824	2.1080	2.2050	3.7342	2.1831	3.1532	3.1891
C6	1.3313	2.3058	2.8201	2.3830	1.3978		2.5412	3.4926	3.5077	3.2548	1.0820	4.5141	4.4373
N7	3.6954	4.0177	3.5919	2.3062	1.3824	2.5412		1.3197	2.2783	5.0960	2.9147	2.1128	3.2435
C8	4.4035	4.3244	3.4974	2.1851	2.1080	3.4926	1.3197		1.3818	5.3536	4.0949	1.0754	2.1547
N9	4.0198	3.5321	2.4316	1.3633	2.2050	3.5077	2.2783	1.3818		4.4493	4.3871	2.1496	1.0093
H10	2.0637	1.0787	2.0526	3.1908	3.7342	3.2548	5.0960	5.3536	4.4493		4.1260	6.3977	4.8511
H11	2.0685	3.2812	3.9010	3.3935	2.1831	1.0820	2.9147	4.0949	4.3871	4.1260		5.0189	5.3616
H12	5.4732	5.3829	4.4835	3.2100	3.1532	4.5141	2.1128	1.0754	2.1496	6.3977	5.0189		2.5678
H13	4.7894	4.0744	2.8058	2.1253	3.1891	4.4373	3.2435	2.1547	1.0093	4.8511	5.3616	2.5678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.700	N1	C2	H10	115.101
N1	C6	C5	119.519	N1	C6	H11	117.617
C2	N1	C6	117.884	C2	N3	C4	111.468
N3	C2	H10	116.199	N3	C4	C5	126.094
N3	C4	N9	128.434	C4	C5	C6	116.334
C4	C5	N7	111.533	C4	N9	C8	105.500
C4	N9	H13	126.567	C5	C4	N9	105.471
C5	C6	H11	122.864	C5	N7	C8	102.523
C6	C5	N7	132.134	N7	C8	N9	114.973
N7	C8	H12	123.476	C8	N9	H13	127.934
N9	C8	H12	121.551

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)