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	hartrees
Energy at 0K	-411.369059
Energy at 298.15K	-411.377083
HF Energy	-411.369059
Nuclear repulsion energy	410.451691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3723	3562	95.55
2	A'	3336	3191	0.14
3	A'	3280	3138	12.15
4	A'	3256	3114	8.30
5	A'	1676	1603	61.07
6	A'	1630	1560	48.27
7	A'	1524	1458	40.60
8	A'	1493	1428	3.09
9	A'	1454	1391	20.23
10	A'	1432	1370	26.45
11	A'	1381	1321	61.67
12	A'	1333	1275	29.94
13	A'	1317	1259	5.43
14	A'	1291	1235	56.36
15	A'	1214	1162	3.29
16	A'	1137	1087	7.48
17	A'	1112	1064	15.79
18	A'	962	920	0.44
19	A'	913	873	11.68
20	A'	812	776	11.91
21	A'	670	641	0.34
22	A'	575	550	3.62
23	A'	446	427	15.30
24	A"	1005	961	0.77
25	A"	956	914	18.79
26	A"	901	862	2.68
27	A"	825	789	19.98
28	A"	683	653	171.84
29	A"	674	645	11.76
30	A"	633	606	17.24
31	A"	438	419	0.57
32	A"	257	246	2.27
33	A"	236	225	3.54

Atom	x (Å)	y (Å)
N1	-1.816	-1.269
C2	-2.128	0.056
N3	-1.283	1.091
C4	0.000	0.706
C5	0.455	-0.628
C6	-0.527	-1.619
N7	1.846	-0.679
C8	2.196	0.591
N9	1.126	1.479
H10	-3.182	0.287
H11	-0.291	-2.676
H12	3.217	0.928
H13	1.157	2.484

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3613	2.4200	2.6830	2.3604	1.3355	3.7093	4.4226	4.0259	2.0708	2.0748	5.4920	4.7885
C2	1.3613		1.3364	2.2248	2.6720	2.3169	4.0413	4.3571	3.5514	1.0791	3.2919	5.4157	4.0852
N3	2.4200	1.3364		1.3394	2.4444	2.8139	3.5952	3.5149	2.4399	2.0621	3.8954	4.5030	2.8096
C4	2.6830	2.2248	1.3394		1.4088	2.3840	2.3080	2.1994	1.3660	3.2091	3.3939	3.2250	2.1220
C5	2.3604	2.6720	2.4444	1.4088		1.3962	1.3917	2.1249	2.2104	3.7504	2.1800	3.1697	3.1899
C6	1.3355	2.3169	2.8139	2.3840	1.3962		2.5526	3.5075	3.5117	3.2684	1.0826	4.5287	4.4359
N7	3.7093	4.0413	3.5952	2.3080	1.3917	2.5526		1.3177	2.2752	5.1200	2.9243	2.1127	3.2379
C8	4.4226	4.3571	3.5149	2.1994	2.1249	3.5075	1.3177		1.3906	5.3867	4.1057	1.0751	2.1599
N9	4.0259	3.5514	2.4399	1.3660	2.2104	3.5117	2.2752	1.3906		4.4696	4.3895	2.1625	1.0061
H10	2.0708	1.0791	2.0621	3.2091	3.7504	3.2684	5.1200	5.3867	4.4696		4.1398	6.4310	4.8634
H11	2.0748	3.2919	3.8954	3.3939	2.1800	1.0826	2.9243	4.1057	4.3895	4.1398		5.0291	5.3594
H12	5.4920	5.4157	4.5030	3.2250	3.1697	4.5287	2.1127	1.0751	2.1625	6.4310	5.0291		2.5820
H13	4.7885	4.0852	2.8096	2.1220	3.1899	4.4359	3.2379	2.1599	1.0061	4.8634	5.3594	2.5820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.542	N1	C2	H10	115.627
N1	C6	C5	119.536	N1	C6	H11	117.812
C2	N1	C6	118.433	C2	N3	C4	112.490
N3	C2	H10	116.831	N3	C4	C5	125.591
N3	C4	N9	128.801	C4	C5	C6	116.408
C4	C5	N7	111.003	C4	N9	C8	105.850
C4	N9	H13	126.237	C5	C4	N9	105.608
C5	C6	H11	122.652	C5	N7	C8	103.272
C6	C5	N7	132.589	N7	C8	N9	114.266
N7	C8	H12	123.679	C8	N9	H13	127.912
N9	C8	H12	122.055

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HSEh1PBE/6-31G

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	-0.398
2	C	0.095
3	N	-0.362
4	C	0.438
5	C	0.076
6	C	0.054
7	N	-0.416
8	C	0.260
9	N	-0.753
10	H	0.202
11	H	0.210
12	H	0.222
13	H	0.371

	x	y	z	Total
	2.259	3.122	0.000	3.854
CHELPG
AIM
ESP

	x	y	z
x	14.441	1.335	0.000
y	1.335	11.213	0.000
z	0.000	0.000	3.861

<r²>	256.699
(<r²>)^1/2	16.022

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)