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	hartrees
Energy at 0K	-411.884910
Energy at 298.15K	-411.892830
HF Energy	-411.884910
Nuclear repulsion energy	413.484418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3534	93.11
2	A'	3242	3123	0.48
3	A'	3182	3064	14.42
4	A'	3170	3053	14.58
5	A'	1668	1606	64.35
6	A'	1630	1569	81.43
7	A'	1534	1478	26.93
8	A'	1492	1437	2.51
9	A'	1437	1384	56.47
10	A'	1422	1370	30.34
11	A'	1373	1322	60.19
12	A'	1319	1271	14.96
13	A'	1309	1260	15.34
14	A'	1285	1237	34.72
15	A'	1208	1164	7.36
16	A'	1141	1099	6.85
17	A'	1088	1047	16.10
18	A'	949	914	1.44
19	A'	915	881	12.58
20	A'	811	782	13.93
21	A'	662	637	0.38
22	A'	570	549	3.75
23	A'	446	430	12.90
24	A"	997	960	0.32
25	A"	945	910	11.55
26	A"	886	853	6.09
27	A"	821	791	11.35
28	A"	668	644	5.80
29	A"	626	603	28.12
30	A"	555	535	94.37
31	A"	419	403	2.98
32	A"	246	237	0.57
33	A"	232	224	5.02

Atom	x (Å)	y (Å)
N1	-1.812	-1.251
C2	-2.099	0.068
N3	-1.267	1.099
C4	0.000	0.702
C5	0.451	-0.625
C6	-0.539	-1.605
N7	1.829	-0.689
C8	2.179	0.567
N9	1.127	1.463
H10	-3.155	0.308
H11	-0.313	-2.667
H12	3.206	0.898
H13	1.170	2.468

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3495	2.4118	2.6640	2.3480	1.3220	3.6848	4.3856	4.0000	2.0573	2.0630	5.4591	4.7670
C2	1.3495		1.3240	2.1922	2.6417	2.2877	4.0001	4.3066	3.5139	1.0836	3.2669	5.3694	4.0550
N3	2.4118	1.3240		1.3280	2.4334	2.8005	3.5755	3.4873	2.4217	2.0469	3.8853	4.4783	2.7956
C4	2.6640	2.1922	1.3280		1.4010	2.3694	2.2979	2.1833	1.3595	3.1798	3.3839	3.2124	2.1186
C5	2.3480	2.6417	2.4334	1.4010		1.3931	1.3802	2.0991	2.1939	3.7246	2.1809	3.1482	3.1755
C6	1.3220	2.2877	2.8005	2.3694	1.3931		2.5393	3.4790	3.4909	3.2414	1.0859	4.5045	4.4175
N7	3.6848	4.0001	3.5755	2.2979	1.3802	2.5393		1.3029	2.2629	5.0833	2.9163	2.1005	3.2252
C8	4.3856	4.3066	3.4873	2.1833	2.0991	3.4790	1.3029		1.3820	5.3407	4.0827	1.0793	2.1532
N9	4.0000	3.5139	2.4217	1.3595	2.1939	3.4909	2.2629	1.3820		4.4352	4.3737	2.1549	1.0068
H10	2.0573	1.0836	2.0469	3.1798	3.7246	3.2414	5.0833	5.3407	4.4352		4.1149	6.3890	4.8347
H11	2.0630	3.2669	3.8853	3.3839	2.1809	1.0859	2.9163	4.0827	4.3737	4.1149		5.0094	5.3456
H12	5.4591	5.3694	4.4783	3.2124	3.1482	4.5045	2.1005	1.0793	2.1549	6.3890	5.0094		2.5721
H13	4.7670	4.0550	2.7956	2.1186	3.1755	4.4175	3.2252	2.1532	1.0068	4.8347	5.3456	2.5721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.866	N1	C2	H10	115.025
N1	C6	C5	119.690	N1	C6	H11	117.571
C2	N1	C6	117.809	C2	N3	C4	111.503
N3	C2	H10	116.109	N3	C4	C5	126.149
N3	C4	N9	128.600	C4	C5	C6	115.984
C4	C5	N7	111.422	C4	N9	C8	105.569
C4	N9	H13	126.453	C5	C4	N9	105.252
C5	C6	H11	122.740	C5	N7	C8	102.915
C6	C5	N7	132.594	N7	C8	N9	114.842
N7	C8	H12	123.435	C8	N9	H13	127.978
N9	C8	H12	121.722

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B3PW91/6-311G**

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	-0.335
2	C	0.129
3	N	-0.345
4	C	0.421
5	C	-0.107
6	C	0.164
7	N	-0.346
8	C	0.199
9	N	-0.427
10	H	0.130
11	H	0.136
12	H	0.133
13	H	0.249

	x	y	z	Total
	2.218	2.984	0.000	3.718
CHELPG
AIM
ESP

	x	y	z
x	15.089	1.389	0.000
y	1.389	11.740	0.000
z	0.000	0.000	5.107

<r²>	252.813
(<r²>)^1/2	15.900

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)