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	hartrees
Energy at 0K	-408.040139
Energy at 298.15K	-408.048043
HF Energy	-407.142070
Nuclear repulsion energy	405.958974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3482	99.13
2	A'	3254	3154	1.74
3	A'	3201	3103	18.53
4	A'	3179	3081	10.29
5	A'	1591	1542	63.83
6	A'	1547	1499	31.03
7	A'	1469	1423	41.53
8	A'	1460	1415	2.00
9	A'	1406	1363	19.61
10	A'	1392	1349	19.03
11	A'	1338	1297	14.18
12	A'	1277	1237	31.67
13	A'	1255	1216	78.87
14	A'	1172	1135	2.89
15	A'	1091	1058	51.41
16	A'	1074	1041	12.56
17	A'	1042	1010	12.43
18	A'	931	902	1.13
19	A'	892	864	14.69
20	A'	780	756	10.68
21	A'	663	643	0.56
22	A'	569	551	2.40
23	A'	431	417	13.74
24	A"	1009	978	0.55
25	A"	960	930	15.25
26	A"	887	859	3.67
27	A"	842	816	20.58
28	A"	666	645	30.60
29	A"	627	608	0.36
30	A"	615	596	171.05
31	A"	443	430	2.42
32	A"	261	253	1.37
33	A"	235	227	4.46

Atom	x (Å)	y (Å)
N1	-1.838	-1.289
C2	-2.156	0.053
N3	-1.301	1.097
C4	0.000	0.711
C5	0.460	-0.630
C6	-0.535	-1.630
N7	1.873	-0.686
C8	2.226	0.597
N9	1.138	1.499
H10	-3.214	0.287
H11	-0.286	-2.688
H12	3.249	0.941
H13	1.164	2.512

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3799	2.4457	2.7159	2.3906	1.3468	3.7593	4.4798	4.0776	2.0931	2.0894	5.5542	4.8434
C2	1.3799		1.3489	2.2535	2.7040	2.3369	4.0959	4.4149	3.5967	1.0843	3.3186	5.4772	4.1309
N3	2.4457	1.3489		1.3568	2.4668	2.8321	3.6401	3.5616	2.4715	2.0779	3.9187	4.5526	2.8421
C4	2.7159	2.2535	1.3568		1.4179	2.4006	2.3363	2.2286	1.3842	3.2421	3.4107	3.2574	2.1446
C5	2.3906	2.7040	2.4668	1.4179		1.4101	1.4136	2.1501	2.2344	3.7877	2.1887	3.2010	3.2200
C6	1.3468	2.3369	2.8321	2.4006	1.4101		2.5859	3.5465	3.5474	3.2949	1.0873	4.5744	4.4763
N7	3.7593	4.0959	3.6401	2.3363	1.4136	2.5859		1.3307	2.3049	5.1796	2.9442	2.1308	3.2752
C8	4.4798	4.4149	3.5616	2.2286	2.1501	3.5465	1.3307		1.4128	5.4489	4.1351	1.0797	2.1891
N9	4.0776	3.5967	2.4715	1.3842	2.2344	3.5474	2.3049	1.4128		4.5178	4.4222	2.1837	1.0134
H10	2.0931	1.0843	2.0779	3.2421	3.7877	3.2949	5.1796	5.4489	4.5178		4.1750	6.4966	4.9113
H11	2.0894	3.3186	3.9187	3.4107	2.1887	1.0873	2.9442	4.1351	4.4222	4.1750		5.0660	5.3981
H12	5.5542	5.4772	4.5526	3.2574	3.2010	4.5744	2.1308	1.0797	2.1837	6.4966	5.0660		2.6105
H13	4.8434	4.1309	2.8421	2.1446	3.2200	4.4763	3.2752	2.1891	1.0134	4.9113	5.3981	2.6105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.345	N1	C2	H10	115.774
N1	C6	C5	120.237	N1	C6	H11	117.877
C2	N1	C6	117.965	C2	N3	C4	112.793
N3	C2	H10	116.881	N3	C4	C5	125.489
N3	C4	N9	128.758	C4	C5	C6	116.171
C4	C5	N7	111.198	C4	N9	C8	105.644
C4	N9	H13	126.188	C5	C4	N9	105.753
C5	C6	H11	121.886	C5	N7	C8	103.122
C6	C5	N7	132.632	N7	C8	N9	114.283
N7	C8	H12	123.932	C8	N9	H13	128.168
N9	C8	H12	121.784

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)