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	hartrees
Energy at 0K	-409.494845
Energy at 298.15K	-409.502902
HF Energy	-409.494845
Nuclear repulsion energy	409.635335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3469	102.88
2	A'	3296	3162	0.29
3	A'	3235	3104	15.35
4	A'	3215	3085	9.77
5	A'	1622	1556	54.99
6	A'	1573	1509	36.46
7	A'	1473	1413	35.78
8	A'	1459	1400	4.04
9	A'	1422	1365	14.40
10	A'	1392	1335	19.19
11	A'	1361	1306	32.79
12	A'	1290	1238	46.28
13	A'	1277	1225	31.11
14	A'	1231	1181	45.79
15	A'	1186	1138	8.18
16	A'	1110	1065	4.54
17	A'	1076	1032	17.46
18	A'	945	907	0.85
19	A'	898	862	11.75
20	A'	796	764	11.49
21	A'	670	643	0.65
22	A'	575	552	3.61
23	A'	441	423	14.31
24	A"	1038	996	2.94
25	A"	984	944	14.72
26	A"	916	879	0.17
27	A"	889	853	31.88
28	A"	687	660	136.05
29	A"	676	648	24.88
30	A"	640	614	28.59
31	A"	456	438	2.51
32	A"	265	255	1.25
33	A"	248	238	5.83

Atom	x (Å)	y (Å)
N1	-1.825	-1.269
C2	-2.133	0.059
N3	-1.283	1.093
C4	0.000	0.706
C5	0.456	-0.630
C6	-0.535	-1.614
N7	1.851	-0.688
C8	2.205	0.585
N9	1.132	1.481
H10	-3.187	0.296
H11	-0.289	-2.669
H12	3.227	0.923
H13	1.163	2.492

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3638	2.4241	2.6899	2.3696	1.3359	3.7223	4.4369	4.0384	2.0750	2.0779	5.5071	4.8041
C2	1.3638		1.3382	2.2288	2.6792	2.3140	4.0535	4.3699	3.5607	1.0807	3.2927	5.4285	4.0965
N3	2.4241	1.3382		1.3405	2.4488	2.8092	3.6055	3.5257	2.4462	2.0639	3.8915	4.5132	2.8181
C4	2.6899	2.2288	1.3405		1.4120	2.3813	2.3176	2.2087	1.3714	3.2134	3.3879	3.2338	2.1311
C5	2.3696	2.6792	2.4488	1.4120		1.3967	1.3962	2.1296	2.2161	3.7593	2.1713	3.1758	3.2011
C6	1.3359	2.3140	2.8092	2.3813	1.3967		2.5594	3.5134	3.5151	3.2688	1.0830	4.5369	4.4435
N7	3.7223	4.0535	3.6055	2.3176	1.3962	2.5594		1.3213	2.2849	5.1336	2.9168	2.1181	3.2538
C8	4.4369	4.3699	3.5257	2.2087	2.1296	3.5134	1.3213		1.3981	5.4003	4.1005	1.0756	2.1735
N9	4.0384	3.5607	2.4462	1.3714	2.2161	3.5151	2.2849	1.3981		4.4786	4.3865	2.1677	1.0120
H10	2.0750	1.0807	2.0639	3.2134	3.7593	3.2688	5.1336	5.4003	4.4786		4.1459	6.4443	4.8730
H11	2.0779	3.2927	3.8915	3.3879	2.1713	1.0830	2.9168	4.1005	4.3865	4.1459		5.0264	5.3618
H12	5.5071	5.4285	4.5132	3.2338	3.1758	4.5369	2.1181	1.0756	2.1677	6.4443	5.0264		2.5926
H13	4.8041	4.0965	2.8181	2.1311	3.2011	4.4435	3.2538	2.1735	1.0120	4.8730	5.3618	2.5926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.575	N1	C2	H10	115.689
N1	C6	C5	120.239	N1	C6	H11	118.037
C2	N1	C6	117.983	C2	N3	C4	112.617
N3	C2	H10	116.735	N3	C4	C5	125.633
N3	C4	N9	128.843	C4	C5	C6	115.953
C4	C5	N7	111.238	C4	N9	C8	105.781
C4	N9	H13	126.136	C5	C4	N9	105.523
C5	C6	H11	121.725	C5	N7	C8	103.161
C6	C5	N7	132.810	N7	C8	N9	114.296
N7	C8	H12	123.852	C8	N9	H13	128.083
N9	C8	H12	121.852

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B3PW91/3-21G*

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	-0.532
2	C	0.178
3	N	-0.584
4	C	0.646
5	C	0.119
6	C	0.093
7	N	-0.556
8	C	0.276
9	N	-0.790
10	H	0.257
11	H	0.262
12	H	0.267
13	H	0.364

	x	y	z	Total
	2.147	3.115	0.000	3.783
CHELPG
AIM
ESP

	x	y	z
x	13.855	1.372	0.000
y	1.372	10.484	0.000
z	0.000	0.000	3.185

<r²>	257.220
(<r²>)^1/2	16.038

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)