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	hartrees
Energy at 0K	-411.974438
Energy at 298.15K	-411.982319
HF Energy	-411.974438
Nuclear repulsion energy	411.355787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3524	85.26
2	A'	3238	3141	0.43
3	A'	3174	3078	16.08
4	A'	3163	3069	16.58
5	A'	1657	1607	58.63
6	A'	1623	1574	73.03
7	A'	1523	1478	25.76
8	A'	1484	1439	3.12
9	A'	1427	1384	60.37
10	A'	1411	1368	15.86
11	A'	1362	1322	60.09
12	A'	1310	1271	14.62
13	A'	1301	1262	16.05
14	A'	1273	1235	31.45
15	A'	1202	1166	8.23
16	A'	1131	1098	5.85
17	A'	1072	1040	14.05
18	A'	944	916	1.88
19	A'	911	884	12.23
20	A'	808	784	14.01
21	A'	658	638	0.52
22	A'	570	552	3.61
23	A'	444	430	11.62
24	A"	993	964	0.41
25	A"	941	913	7.40
26	A"	876	850	5.03
27	A"	821	797	8.14
28	A"	665	645	5.58
29	A"	624	605	21.53
30	A"	528	512	83.28
31	A"	420	408	4.52
32	A"	248	240	0.62
33	A"	233	226	4.28

Atom	x (Å)	y (Å)
N1	-1.822	-1.259
C2	-2.107	0.067
N3	-1.273	1.104
C4	0.000	0.706
C5	0.454	-0.627
C6	-0.541	-1.612
N7	1.839	-0.692
C8	2.188	0.570
N9	1.131	1.471
H10	-3.171	0.308
H11	-0.312	-2.682
H12	3.222	0.906
H13	1.176	2.482

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3559	2.4256	2.6791	2.3617	1.3284	3.7041	4.4070	4.0211	2.0682	2.0744	5.4882	4.7935
C2	1.3559		1.3308	2.2018	2.6535	2.2958	4.0182	4.3243	3.5295	1.0914	3.2825	5.3943	4.0754
N3	2.4256	1.3308		1.3342	2.4457	2.8132	3.5934	3.5021	2.4323	2.0582	3.9057	4.4992	2.8100
C4	2.6791	2.2018	1.3342		1.4082	2.3803	2.3100	2.1921	1.3656	3.1962	3.4017	3.2278	2.1301
C5	2.3617	2.6535	2.4457	1.4082		1.4002	1.3863	2.1072	2.2045	3.7442	2.1925	3.1639	3.1920
C6	1.3284	2.2958	2.8132	2.3803	1.4002		2.5516	3.4944	3.5072	3.2567	1.0936	4.5277	4.4397
N7	3.7041	4.0182	3.5934	2.3100	1.3863	2.5516		1.3100	2.2759	5.1092	2.9298	2.1135	3.2431
C8	4.4070	4.3243	3.5021	2.1921	2.1072	3.4944	1.3100		1.3883	5.3657	4.1018	1.0869	2.1634
N9	4.0211	3.5295	2.4323	1.3656	2.2045	3.5072	2.2759	1.3883		4.4569	4.3960	2.1652	1.0125
H10	2.0682	1.0914	2.0582	3.1962	3.7442	3.2567	5.1092	5.3657	4.4569		4.1369	6.4209	4.8602
H11	2.0744	3.2825	3.9057	3.4017	2.1925	1.0936	2.9298	4.1018	4.3960	4.1369		5.0357	5.3738
H12	5.4882	5.3943	4.4992	3.2278	3.1639	4.5277	2.1135	1.0869	2.1652	6.4209	5.0357		2.5827
H13	4.7935	4.0754	2.8100	2.1301	3.1920	4.4397	3.2431	2.1634	1.0125	4.8602	5.3738	2.5827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.061	N1	C2	H10	114.930
N1	C6	C5	119.868	N1	C6	H11	117.516
C2	N1	C6	117.579	C2	N3	C4	111.421
N3	C2	H10	116.009	N3	C4	C5	126.180
N3	C4	N9	128.563	C4	C5	C6	115.892
C4	C5	N7	111.502	C4	N9	C8	105.497
C4	N9	H13	126.575	C5	C4	N9	105.257
C5	C6	H11	122.616	C5	N7	C8	102.760
C6	C5	N7	132.606	N7	C8	N9	114.983
N7	C8	H12	123.455	C8	N9	H13	127.928
N9	C8	H12	121.562

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B3LYP/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	-0.194
2	C	0.129
3	N	-0.202
4	C	0.178
5	C	-0.006
6	C	0.122
7	N	-0.210
8	C	0.152
9	N	-0.100
10	H	0.008
11	H	0.007
12	H	0.016
13	H	0.100

	x	y	z	Total
	2.160	2.940	0.000	3.648
CHELPG
AIM
ESP

	x	y	z
x	15.119	1.455	0.000
y	1.455	11.633	0.000
z	0.000	0.000	4.612

<r²>	255.018
(<r²>)^1/2	15.969

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)