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	hartrees
Energy at 0K	-411.689693
Energy at 298.15K	-411.697369
HF Energy	-411.689693
Nuclear repulsion energy	405.060618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3534	52.96
2	A'	3225	3200	1.07
3	A'	3165	3141	17.86
4	A'	3139	3115	14.79
5	A'	1563	1551	52.14
6	A'	1524	1512	33.71
7	A'	1429	1418	33.76
8	A'	1417	1406	2.81
9	A'	1375	1365	14.95
10	A'	1354	1344	16.57
11	A'	1311	1301	19.07
12	A'	1253	1244	43.66
13	A'	1226	1217	29.61
14	A'	1206	1197	50.62
15	A'	1147	1138	4.10
16	A'	1065	1056	4.95
17	A'	1041	1033	16.96
18	A'	914	907	0.37
19	A'	866	859	11.42
20	A'	766	760	9.74
21	A'	639	634	0.37
22	A'	551	546	2.77
23	A'	425	422	13.16
24	A"	947	940	0.97
25	A"	902	895	15.41
26	A"	834	827	4.38
27	A"	779	774	12.09
28	A"	641	636	0.63
29	A"	619	614	170.15
30	A"	602	597	0.26
31	A"	411	408	0.38
32	A"	241	239	1.80
33	A"	223	221	2.69

Atom	x (Å)	y (Å)
N1	-1.842	-1.286
C2	-2.157	0.057
N3	-1.300	1.106
C4	0.000	0.716
C5	0.460	-0.638
C6	-0.536	-1.639
N7	1.870	-0.691
C8	2.229	0.596
N9	1.144	1.500
H10	-3.220	0.292
H11	-0.295	-2.704
H12	3.258	0.936
H13	1.176	2.516

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3801	2.4534	2.7208	2.3922	1.3527	3.7592	4.4854	4.0847	2.0953	2.0986	5.5633	4.8545
C2	1.3801		1.3548	2.2555	2.7084	2.3466	4.0960	4.4193	3.6032	1.0887	3.3309	5.4862	4.1419
N3	2.4534	1.3548		1.3574	2.4782	2.8501	3.6442	3.5658	2.4759	2.0860	3.9412	4.5614	2.8491
C4	2.7208	2.2555	1.3574		1.4298	2.4156	2.3403	2.2323	1.3874	3.2481	3.4332	3.2656	2.1500
C5	2.3922	2.7084	2.4782	1.4298		1.4131	1.4103	2.1566	2.2448	3.7964	2.2006	3.2098	3.2336
C6	1.3527	2.3466	2.8501	2.4156	1.4131		2.5860	3.5561	3.5613	3.3066	1.0921	4.5858	4.4941
N7	3.7592	4.0960	3.6442	2.3403	1.4103	2.5860		1.3370	2.3088	5.1842	2.9562	2.1391	3.2813
C8	4.4854	4.4193	3.5658	2.2323	2.1566	3.5561	1.3370		1.4121	5.4579	4.1554	1.0836	2.1892
N9	4.0847	3.6032	2.4759	1.3874	2.2448	3.5613	2.3088	1.4121		4.5289	4.4445	2.1879	1.0158
H10	2.0953	1.0887	2.0860	3.2481	3.7964	3.3066	5.1842	5.4579	4.5289		4.1874	6.5105	4.9270
H11	2.0986	3.3309	3.9412	3.4332	2.2006	1.0921	2.9562	4.1554	4.4445	4.1874		5.0870	5.4236
H12	5.5633	5.4862	4.5614	3.2656	3.2098	4.5858	2.1391	1.0836	2.1879	6.5105	5.0870		2.6136
H13	4.8545	4.1419	2.8491	2.1500	3.2336	4.4941	3.2813	2.1892	1.0158	4.9270	5.4236	2.6136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.550	N1	C2	H10	115.635
N1	C6	C5	119.729	N1	C6	H11	117.882
C2	N1	C6	118.326	C2	N3	C4	112.533
N3	C2	H10	116.814	N3	C4	C5	125.506
N3	C4	N9	128.853	C4	C5	C6	116.355
C4	C5	N7	110.974	C4	N9	C8	105.762
C4	N9	H13	126.224	C5	C4	N9	105.642
C5	C6	H11	122.388	C5	N7	C8	103.404
C6	C5	N7	132.671	N7	C8	N9	114.218
N7	C8	H12	123.844	C8	N9	H13	128.013
N9	C8	H12	121.938

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: BLYP/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	-0.317
2	C	0.080
3	N	-0.294
4	C	0.349
5	C	0.136
6	C	0.020
7	N	-0.357
8	C	0.237
9	N	-0.614
10	H	0.142
11	H	0.142
12	H	0.158
13	H	0.317

	x	y	z	Total
	2.225	3.053	0.000	3.778
CHELPG
AIM
ESP

	x	y	z
x	15.371	1.447	0.000
y	1.447	11.774	0.000
z	0.000	0.000	3.867

<r²>	262.678
(<r²>)^1/2	16.207

All results from a given calculation for C5H4N4 (purine)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)