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	hartrees
Energy at 0K	-411.501325
Energy at 298.15K	-411.508943
HF Energy	-411.501325
Nuclear repulsion energy	409.593959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3529	73.73
2	A'	3191	3154	0.41
3	A'	3127	3091	11.60
4	A'	3111	3075	12.71
5	A'	1605	1586	57.19
6	A'	1568	1550	68.26
7	A'	1475	1459	26.29
8	A'	1440	1424	1.50
9	A'	1392	1376	50.81
10	A'	1374	1359	17.24
11	A'	1331	1316	54.31
12	A'	1294	1279	23.94
13	A'	1276	1262	19.50
14	A'	1246	1232	24.76
15	A'	1170	1156	5.22
16	A'	1103	1090	7.25
17	A'	1057	1044	14.65
18	A'	914	903	0.48
19	A'	882	872	9.82
20	A'	784	775	10.68
21	A'	638	631	0.23
22	A'	551	545	3.09
23	A'	432	427	12.51
24	A"	946	935	0.07
25	A"	895	884	13.53
26	A"	828	819	10.66
27	A"	768	759	8.78
28	A"	641	634	3.20
29	A"	600	593	26.39
30	A"	513	507	88.18
31	A"	394	390	2.05
32	A"	230	228	0.28
33	A"	219	217	4.64

Atom	x (Å)	y (Å)
N1	-1.827	-1.267
C2	-2.119	0.064
N3	-1.280	1.107
C4	0.000	0.710
C5	0.457	-0.632
C6	-0.539	-1.623
N7	1.846	-0.693
C8	2.197	0.579
N9	1.134	1.480
H10	-3.185	0.304
H11	-0.309	-2.694
H12	3.231	0.917
H13	1.175	2.496

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3629	2.4360	2.6914	2.3709	1.3361	3.7173	4.4270	4.0388	2.0768	2.0834	5.5092	4.8135
C2	1.3629		1.3385	2.2155	2.6691	2.3118	4.0371	4.3471	3.5481	1.0926	3.2993	5.4181	4.0947
N3	2.4360	1.3385		1.3405	2.4580	2.8288	3.6075	3.5173	2.4429	2.0676	3.9230	4.5155	2.8208
C4	2.6914	2.2155	1.3405		1.4169	2.3940	2.3185	2.2010	1.3709	3.2112	3.4173	3.2378	2.1382
C5	2.3709	2.6691	2.4580	1.4169		1.4056	1.3900	2.1193	2.2173	3.7610	2.2000	3.1767	3.2089
C6	1.3361	2.3118	2.8288	2.3940	1.4056		2.5598	3.5119	3.5252	3.2736	1.0953	4.5458	4.4614
N7	3.7173	4.0371	3.6075	2.3185	1.3900	2.5598		1.3195	2.2869	5.1293	2.9403	2.1238	3.2592
C8	4.4270	4.3471	3.5173	2.2010	2.1193	3.5119	1.3195		1.3938	5.3896	4.1217	1.0879	2.1729
N9	4.0388	3.5481	2.4429	1.3709	2.2173	3.5252	2.2869	1.3938		4.4767	4.4161	2.1716	1.0169
H10	2.0768	1.0926	2.0676	3.2112	3.7610	3.2736	5.1293	5.3896	4.4767		4.1548	6.4459	4.8804
H11	2.0834	3.2993	3.9230	3.4173	2.2000	1.0953	2.9403	4.1217	4.4161	4.1548		5.0564	5.3978
H12	5.5092	5.4181	4.5155	3.2378	3.1767	4.5458	2.1238	1.0879	2.1716	6.4459	5.0564		2.5929
H13	4.8135	4.0947	2.8208	2.1382	3.2089	4.4614	3.2592	2.1729	1.0169	4.8804	5.3978	2.5929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.775	N1	C2	H10	115.069
N1	C6	C5	119.687	N1	C6	H11	117.591
C2	N1	C6	117.855	C2	N3	C4	111.580
N3	C2	H10	116.156	N3	C4	C5	126.076
N3	C4	N9	128.561	C4	C5	C6	116.028
C4	C5	N7	111.373	C4	N9	C8	105.518
C4	N9	H13	126.497	C5	C4	N9	105.363
C5	C6	H11	122.722	C5	N7	C8	102.892
C6	C5	N7	132.600	N7	C8	N9	114.854
N7	C8	H12	123.535	C8	N9	H13	127.985
N9	C8	H12	121.611

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	N	-0.180
2	C	0.026
3	N	-0.248
4	C	0.045
5	C	0.400
6	C	-0.342
7	N	-0.325
8	C	0.193
9	N	-0.362
10	H	0.149
11	H	0.164
12	H	0.164
13	H	0.315

	x	y	z	Total
	2.270	3.022	0.000	3.779
CHELPG
AIM
ESP

	x	y	z
x	17.188	1.388	0.000
y	1.388	13.622	0.000
z	0.000	0.000	6.682

<r²>	257.736
(<r²>)^1/2	16.054

All results from a given calculation for C5H4N4 (purine)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)