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	hartrees
Energy at 0K	-411.790985
Energy at 298.15K	-411.798824
HF Energy	-411.790985
Nuclear repulsion energy	412.788315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3512	86.22
2	A'	3272	3131	1.42
3	A'	3210	3071	20.13
4	A'	3197	3059	16.82
5	A'	1679	1606	64.46
6	A'	1639	1568	76.98
7	A'	1550	1483	28.55
8	A'	1505	1440	3.77
9	A'	1450	1388	60.80
10	A'	1436	1374	18.65
11	A'	1385	1325	64.67
12	A'	1335	1277	14.86
13	A'	1327	1270	18.06
14	A'	1297	1241	32.52
15	A'	1216	1163	7.10
16	A'	1148	1098	5.90
17	A'	1100	1053	13.56
18	A'	948	907	1.35
19	A'	914	874	12.26
20	A'	813	777	14.31
21	A'	660	631	0.45
22	A'	569	545	3.96
23	A'	446	426	12.69
24	A"	992	949	0.44
25	A"	940	899	9.39
26	A"	877	839	5.77
27	A"	810	775	9.24
28	A"	667	638	5.52
29	A"	624	597	26.56
30	A"	536	513	113.34
31	A"	417	399	3.22
32	A"	247	236	0.28
33	A"	231	221	4.38

Atom	x (Å)	y (Å)
N1	-1.815	-1.253
C2	-2.100	0.068
N3	-1.269	1.101
C4	0.000	0.703
C5	0.453	-0.626
C6	-0.539	-1.607
N7	1.833	-0.691
C8	2.180	0.567
N9	1.128	1.465
H10	-3.158	0.308
H11	-0.314	-2.671
H12	3.208	0.901
H13	1.172	2.473

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3510	2.4169	2.6688	2.3530	1.3243	3.6909	4.3904	4.0058	2.0587	2.0655	5.4654	4.7751
C2	1.3510		1.3262	2.1939	2.6449	2.2895	4.0048	4.3089	3.5169	1.0849	3.2699	5.3726	4.0603
N3	2.4169	1.3262		1.3300	2.4386	2.8055	3.5821	3.4902	2.4242	2.0488	3.8918	4.4813	2.7994
C4	2.6688	2.1939	1.3300		1.4040	2.3730	2.3025	2.1843	1.3606	3.1825	3.3893	3.2138	2.1220
C5	2.3530	2.6449	2.4386	1.4040		1.3956	1.3815	2.0994	2.1966	3.7291	2.1845	3.1499	3.1806
C6	1.3243	2.2895	2.8055	2.3730	1.3956		2.5429	3.4820	3.4952	3.2442	1.0875	4.5092	4.4243
N7	3.6909	4.0048	3.5821	2.3025	1.3815	2.5429		1.3051	2.2674	5.0892	2.9206	2.1034	3.2316
C8	4.3904	4.3089	3.4902	2.1843	2.0994	3.4820	1.3051		1.3828	5.3442	4.0876	1.0805	2.1557
N9	4.0058	3.5169	2.4242	1.3606	2.1966	3.4952	2.2674	1.3828		4.4390	4.3799	2.1549	1.0091
H10	2.0587	1.0849	2.0488	3.1825	3.7291	3.2442	5.0892	5.3442	4.4390		4.1187	6.3932	4.8405
H11	2.0655	3.2699	3.8918	3.3893	2.1845	1.0875	2.9206	4.0876	4.3799	4.1187		5.0162	5.3541
H12	5.4654	5.3726	4.4813	3.2138	3.1499	4.5092	2.1034	1.0805	2.1549	6.3932	5.0162		2.5722
H13	4.7751	4.0603	2.7994	2.1220	3.1806	4.4243	3.2316	2.1557	1.0091	4.8405	5.3541	2.5722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.053	N1	C2	H10	114.941
N1	C6	C5	119.762	N1	C6	H11	117.496
C2	N1	C6	117.687	C2	N3	C4	111.375
N3	C2	H10	116.006	N3	C4	C5	126.216
N3	C4	N9	128.575	C4	C5	C6	115.907
C4	C5	N7	111.498	C4	N9	C8	105.535
C4	N9	H13	126.497	C5	C4	N9	105.209
C5	C6	H11	122.742	C5	N7	C8	102.747
C6	C5	N7	132.595	N7	C8	N9	115.011
N7	C8	H12	123.424	C8	N9	H13	127.968
N9	C8	H12	121.565

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B3PW91/6-31G*

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	-0.423
2	C	0.145
3	N	-0.488
4	C	0.542
5	C	0.199
6	C	0.025
7	N	-0.500
8	C	0.224
9	N	-0.679
10	H	0.184
11	H	0.195
12	H	0.204
13	H	0.370

	x	y	z	Total
	2.217	2.988	0.000	3.721
CHELPG
AIM
ESP

	x	y	z
x	14.658	1.340	0.000
y	1.340	11.339	0.000
z	0.000	0.000	4.219

<r²>	253.208
(<r²>)^1/2	15.913

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)