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	hartrees
Energy at 0K	-409.713399
Energy at 298.15K	-409.721175
HF Energy	-409.713399
Nuclear repulsion energy	413.090650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3499	90.72
2	A'	3170	3135	0.61
3	A'	3096	3062	9.97
4	A'	3084	3050	11.42
5	A'	1661	1643	51.53
6	A'	1618	1601	59.85
7	A'	1511	1494	26.80
8	A'	1478	1462	3.15
9	A'	1433	1417	57.13
10	A'	1382	1367	12.45
11	A'	1378	1363	71.57
12	A'	1339	1324	17.98
13	A'	1279	1265	3.30
14	A'	1254	1240	14.82
15	A'	1176	1163	12.15
16	A'	1127	1114	5.76
17	A'	1052	1041	11.69
18	A'	926	915	2.48
19	A'	893	883	10.30
20	A'	803	794	13.79
21	A'	645	638	0.71
22	A'	557	551	4.91
23	A'	435	430	12.64
24	A"	953	942	0.50
25	A"	907	897	9.63
26	A"	839	830	2.43
27	A"	808	799	12.71
28	A"	656	648	3.93
29	A"	614	608	26.49
30	A"	561	554	77.39
31	A"	402	397	1.62
32	A"	236	233	0.47
33	A"	226	224	4.92

Atom	x (Å)	y (Å)
N1	-1.809	-1.255
C2	-2.098	0.064
N3	-1.267	1.097
C4	0.000	0.703
C5	0.454	-0.627
C6	-0.534	-1.611
N7	1.827	-0.686
C8	2.175	0.575
N9	1.122	1.466
H10	-3.173	0.306
H11	-0.302	-2.689
H12	3.218	0.914
H13	1.161	2.486

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3496	2.4137	2.6653	2.3483	1.3236	3.6799	4.3840	3.9987	2.0721	2.0803	5.4747	4.7768
C2	1.3496		1.3266	2.1933	2.6440	2.2911	3.9960	4.3037	3.5118	1.1015	3.2868	5.3837	4.0613
N3	2.4137	1.3266		1.3266	2.4363	2.8054	3.5710	3.4812	2.4165	2.0639	3.9076	4.4885	2.7973
C4	2.6653	2.1933	1.3266		1.4056	2.3745	2.2953	2.1789	1.3566	3.1974	3.4059	3.2250	2.1283
C5	2.3483	2.6440	2.4363	1.4056		1.3942	1.3740	2.0994	2.1973	3.7448	2.1966	3.1646	3.1930
C6	1.3236	2.2911	2.8054	2.3745	1.3942		2.5354	3.4810	3.4940	3.2609	1.1033	4.5224	4.4341
N7	3.6799	3.9960	3.5710	2.2953	1.3740	2.5354		1.3087	2.2653	5.0970	2.9234	2.1205	3.2419
C8	4.3840	4.3037	3.4812	2.1789	2.0994	3.4810	1.3087		1.3800	5.3546	4.0983	1.0966	2.1635
N9	3.9987	3.5118	2.4165	1.3566	2.1973	3.4940	2.2653	1.3800		4.4482	4.3929	2.1681	1.0210
H10	2.0721	1.1015	2.0639	3.1974	3.7448	3.2609	5.0970	5.3546	4.4482		4.1481	6.4196	4.8519
H11	2.0803	3.2868	3.9076	3.4059	2.1966	1.1033	2.9234	4.0983	4.3929	4.1481		5.0377	5.3789
H12	5.4747	5.3837	4.4885	3.2250	3.1646	4.5224	2.1205	1.0966	2.1681	6.4196	5.0377		2.5889
H13	4.7768	4.0613	2.7973	2.1283	3.1930	4.4341	3.2419	2.1635	1.0210	4.8519	5.3789	2.5889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.819	N1	C2	H10	115.059
N1	C6	C5	119.531	N1	C6	H11	117.720
C2	N1	C6	117.981	C2	N3	C4	111.511
N3	C2	H10	116.122	N3	C4	C5	126.146
N3	C4	N9	128.467	C4	C5	C6	116.011
C4	C5	N7	111.320	C4	N9	C8	105.538
C4	N9	H13	126.480	C5	C4	N9	105.387
C5	C6	H11	122.749	C5	N7	C8	102.963
C6	C5	N7	132.669	N7	C8	N9	114.792
N7	C8	H12	123.433	C8	N9	H13	127.982
N9	C8	H12	121.775

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: LSDA/cc-pVDZ

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	-0.127
2	C	0.016
3	N	-0.125
4	C	0.096
5	C	-0.038
6	C	0.039
7	N	-0.146
8	C	0.058
9	N	-0.075
10	H	0.054
11	H	0.052
12	H	0.062
13	H	0.134

	x	y	z	Total
	2.184	3.040	0.000	3.743
CHELPG
AIM
ESP

	x	y	z
x	15.467	1.465	0.000
y	1.465	11.799	0.000
z	0.000	0.000	4.666

<r²>	252.845
(<r²>)^1/2	15.901

All results from a given calculation for C5H4N4 (purine)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)