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	hartrees
Energy at 0K	-411.987974
Energy at 298.15K	-411.995936
HF Energy	-411.987974
Nuclear repulsion energy	414.882134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3693	3542	91.92
2	A'	3254	3122	0.39
3	A'	3194	3064	13.30
4	A'	3183	3053	14.06
5	A'	1679	1610	67.30
6	A'	1644	1577	84.28
7	A'	1549	1485	26.65
8	A'	1505	1444	2.35
9	A'	1449	1390	60.90
10	A'	1431	1372	27.43
11	A'	1384	1327	57.75
12	A'	1328	1274	15.93
13	A'	1318	1264	13.02
14	A'	1293	1240	36.20
15	A'	1218	1168	6.96
16	A'	1151	1104	6.69
17	A'	1095	1051	14.89
18	A'	954	915	1.45
19	A'	918	881	12.42
20	A'	817	783	14.74
21	A'	664	637	0.41
22	A'	573	549	3.86
23	A'	449	431	12.29
24	A"	1012	970	0.29
25	A"	959	920	9.50
26	A"	900	864	5.65
27	A"	830	796	10.15
28	A"	674	646	7.07
29	A"	630	605	21.36
30	A"	544	522	87.41
31	A"	422	405	3.47
32	A"	248	238	0.71
33	A"	233	224	4.78

Atom	x (Å)	y (Å)
N1	-1.805	-1.248
C2	-2.092	0.066
N3	-1.264	1.093
C4	0.000	0.699
C5	0.448	-0.623
C6	-0.536	-1.601
N7	1.824	-0.684
C8	2.173	0.568
N9	1.123	1.459
H10	-3.146	0.305
H11	-0.311	-2.661
H12	3.197	0.898
H13	1.167	2.461

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3450	2.4030	2.6549	2.3385	1.3175	3.6728	4.3727	3.9874	2.0515	2.0564	5.4437	4.7525
C2	1.3450		1.3192	2.1856	2.6319	2.2807	3.9871	4.2941	3.5035	1.0809	3.2570	5.3546	4.0440
N3	2.4030	1.3192		1.3245	2.4241	2.7913	3.5629	3.4769	2.4149	2.0407	3.8733	4.4660	2.7892
C4	2.6549	2.1856	1.3245		1.3951	2.3615	2.2884	2.1766	1.3558	3.1710	3.3738	3.2037	2.1133
C5	2.3385	2.6319	2.4241	1.3951		1.3879	1.3772	2.0954	2.1878	3.7121	2.1751	3.1420	3.1658
C6	1.3175	2.2807	2.7913	2.3615	1.3879		2.5321	3.4700	3.4806	3.2320	1.0832	4.4930	4.4043
N7	3.6728	3.9871	3.5629	2.2884	1.3772	2.5321		1.2988	2.2539	5.0676	2.9100	2.0949	3.2121
C8	4.3727	4.2941	3.4769	2.1766	2.0954	3.4700	1.2988		1.3769	5.3256	4.0733	1.0768	2.1437
N9	3.9874	3.5035	2.4149	1.3558	2.1878	3.4806	2.2539	1.3769		4.4225	4.3618	2.1489	1.0030
H10	2.0515	1.0809	2.0407	3.1710	3.7121	3.2320	5.0676	5.3256	4.4225		4.1027	6.3716	4.8221
H11	2.0564	3.2570	3.8733	3.3738	2.1751	1.0832	2.9100	4.0733	4.3618	4.1027		4.9977	5.3304
H12	5.4437	5.3546	4.4660	3.2037	3.1420	4.4930	2.0949	1.0768	2.1489	6.3716	4.9977		2.5621
H13	4.7525	4.0440	2.7892	2.1133	3.1658	4.4043	3.2121	2.1437	1.0030	4.8221	5.3304	2.5621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.823	N1	C2	H10	115.051
N1	C6	C5	119.602	N1	C6	H11	117.540
C2	N1	C6	117.867	C2	N3	C4	111.526
N3	C2	H10	116.126	N3	C4	C5	126.072
N3	C4	N9	128.572	C4	C5	C6	116.109
C4	C5	N7	111.271	C4	N9	C8	105.589
C4	N9	H13	126.597	C5	C4	N9	105.356
C5	C6	H11	122.857	C5	N7	C8	103.038
C6	C5	N7	132.619	N7	C8	N9	114.746
N7	C8	H12	123.459	C8	N9	H13	127.813
N9	C8	H12	121.795

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.196
2	C	0.055
3	N	-0.208
4	C	0.128
5	C	0.014
6	C	-0.052
7	N	-0.214
8	C	0.031
9	N	-0.056
10	H	0.104
11	H	0.119
12	H	0.121
13	H	0.154

	x	y	z	Total
	2.199	2.942	0.000	3.673
CHELPG
AIM
ESP

	x	y	z
x	15.624	1.383	0.000
y	1.383	12.248	0.000
z	0.000	0.000	5.931

<r²>	251.333
(<r²>)^1/2	15.853

All results from a given calculation for C5H4N4 (purine)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)