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	hartrees
Energy at 0K	-411.859710
Energy at 298.15K	-411.867624
HF Energy	-411.859710
Nuclear repulsion energy	413.569698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3536	99.99
2	A'	3284	3125	0.62
3	A'	3221	3064	16.37
4	A'	3211	3056	14.86
5	A'	1696	1614	65.93
6	A'	1655	1575	81.32
7	A'	1565	1489	29.33
8	A'	1516	1443	4.17
9	A'	1461	1390	68.15
10	A'	1443	1373	19.66
11	A'	1394	1327	63.66
12	A'	1340	1275	15.05
13	A'	1336	1271	14.52
14	A'	1304	1241	31.66
15	A'	1224	1164	7.39
16	A'	1156	1100	6.07
17	A'	1104	1051	13.64
18	A'	954	907	1.38
19	A'	920	876	12.35
20	A'	819	779	14.84
21	A'	664	632	0.45
22	A'	573	545	4.07
23	A'	449	427	12.91
24	A"	1003	954	0.44
25	A"	949	903	9.39
26	A"	892	848	5.68
27	A"	816	776	9.16
28	A"	672	639	6.44
29	A"	628	597	26.43
30	A"	547	521	110.45
31	A"	421	401	2.75
32	A"	249	237	0.36
33	A"	233	222	4.41

Atom	x (Å)	y (Å)
N1	-1.811	-1.251
C2	-2.096	0.068
N3	-1.267	1.099
C4	0.000	0.702
C5	0.452	-0.624
C6	-0.538	-1.605
N7	1.829	-0.689
C8	2.175	0.567
N9	1.125	1.462
H10	-3.152	0.307
H11	-0.312	-2.667
H12	3.201	0.900
H13	1.169	2.467

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3485	2.4119	2.6631	2.3480	1.3219	3.6835	4.3813	3.9973	2.0553	2.0623	5.4543	4.7644
C2	1.3485		1.3235	2.1898	2.6398	2.2859	3.9973	4.3005	3.5098	1.0830	3.2647	5.3623	4.0516
N3	2.4119	1.3235		1.3275	2.4335	2.8005	3.5748	3.4830	2.4190	2.0451	3.8848	4.4724	2.7932
C4	2.6631	2.1898	1.3275		1.4008	2.3686	2.2976	2.1796	1.3576	3.1768	3.3828	3.2074	2.1170
C5	2.3480	2.6398	2.4335	1.4008		1.3931	1.3790	2.0952	2.1919	3.7222	2.1805	3.1437	3.1732
C6	1.3219	2.2859	2.8005	2.3686	1.3931		2.5381	3.4753	3.4885	3.2390	1.0854	4.5004	4.4150
N7	3.6835	3.9973	3.5748	2.2976	1.3790	2.5381		1.3021	2.2626	5.0799	2.9149	2.0988	3.2238
C8	4.3813	4.3005	3.4830	2.1796	2.0952	3.4753	1.3021		1.3800	5.3340	4.0794	1.0785	2.1504
N9	3.9973	3.5098	2.4190	1.3576	2.1919	3.4885	2.2626	1.3800		4.4303	4.3713	2.1511	1.0061
H10	2.0553	1.0830	2.0451	3.1768	3.7222	3.2390	5.0799	5.3340	4.4303		4.1121	6.3811	4.8307
H11	2.0623	3.2647	3.8848	3.3828	2.1805	1.0854	2.9149	4.0794	4.3713	4.1121		5.0060	5.3428
H12	5.4543	5.3623	4.4724	3.2074	3.1437	4.5004	2.0988	1.0785	2.1511	6.3811	5.0060		2.5667
H13	4.7644	4.0516	2.7932	2.1170	3.1732	4.4150	3.2238	2.1504	1.0061	4.8307	5.3428	2.5667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.010	N1	C2	H10	114.966
N1	C6	C5	119.699	N1	C6	H11	117.561
C2	N1	C6	117.740	C2	N3	C4	111.389
N3	C2	H10	116.024	N3	C4	C5	126.220
N3	C4	N9	128.551	C4	C5	C6	115.942
C4	C5	N7	111.484	C4	N9	C8	105.529
C4	N9	H13	126.528	C5	C4	N9	105.230
C5	C6	H11	122.740	C5	N7	C8	102.748
C6	C5	N7	132.575	N7	C8	N9	115.010
N7	C8	H12	123.401	C8	N9	H13	127.943
N9	C8	H12	121.589

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: mPW1PW91/6-31G**

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	-0.456
2	C	0.212
3	N	-0.504
4	C	0.543
5	C	0.173
6	C	0.101
7	N	-0.512
8	C	0.280
9	N	-0.617
10	H	0.148
11	H	0.160
12	H	0.167
13	H	0.306

	x	y	z	Total
	2.213	2.977	0.000	3.709
CHELPG
AIM
ESP

	x	y	z
x	14.568	1.336	0.000
y	1.336	11.313	0.000
z	0.000	0.000	4.253

<r²>	252.366
(<r²>)^1/2	15.886

All results from a given calculation for C5H4N4 (purine)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)