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	hartrees
Energy at 0K	-409.698503
Energy at 298.15K	-409.706221
HF Energy	-409.698503
Nuclear repulsion energy	413.597490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3489	82.77
2	A'	3187	3127	0.24
3	A'	3118	3060	13.78
4	A'	3103	3045	12.20
5	A'	1664	1633	57.43
6	A'	1616	1586	62.58
7	A'	1522	1493	29.15
8	A'	1484	1456	3.00
9	A'	1438	1411	53.57
10	A'	1398	1372	11.18
11	A'	1378	1352	77.30
12	A'	1351	1326	22.17
13	A'	1301	1277	3.28
14	A'	1269	1245	21.22
15	A'	1190	1168	10.05
16	A'	1136	1115	5.79
17	A'	1073	1053	11.91
18	A'	927	910	2.01
19	A'	894	877	10.71
20	A'	803	788	14.04
21	A'	647	635	0.65
22	A'	557	547	4.88
23	A'	436	427	13.07
24	A"	951	933	0.52
25	A"	905	888	10.16
26	A"	835	820	3.58
27	A"	796	781	11.26
28	A"	657	645	4.22
29	A"	613	602	28.99
30	A"	557	547	102.18
31	A"	401	394	1.19
32	A"	236	232	0.29
33	A"	224	220	4.37

Atom	x (Å)	y (Å)
N1	-1.808	-1.251
C2	-2.097	0.065
N3	-1.266	1.097
C4	0.000	0.702
C5	0.453	-0.627
C6	-0.534	-1.608
N7	1.825	-0.687
C8	2.175	0.572
N9	1.123	1.464
H10	-3.166	0.306
H11	-0.305	-2.681
H12	3.212	0.908
H13	1.163	2.481

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3482	2.4099	2.6618	2.3450	1.3225	3.6764	4.3802	3.9949	2.0662	2.0745	5.4646	4.7702
C2	1.3482		1.3250	2.1920	2.6423	2.2900	3.9938	4.3022	3.5107	1.0949	3.2799	5.3759	4.0576
N3	2.4099	1.3250		1.3257	2.4338	2.8023	3.5684	3.4803	2.4164	2.0578	3.8984	4.4817	2.7952
C4	2.6618	2.1920	1.3257		1.4041	2.3717	2.2935	2.1787	1.3566	3.1902	3.3973	3.2186	2.1250
C5	2.3450	2.6423	2.4338	1.4041		1.3919	1.3737	2.0985	2.1954	3.7365	2.1896	3.1576	3.1880
C6	1.3225	2.2900	2.8023	2.3717	1.3919		2.5330	3.4776	3.4905	3.2540	1.0973	4.5131	4.4275
N7	3.6764	3.9938	3.5684	2.2935	1.3737	2.5330		1.3065	2.2623	5.0883	2.9179	2.1136	3.2363
C8	4.3802	4.3022	3.4803	2.1787	2.0985	3.4776	1.3065		1.3792	5.3470	4.0906	1.0902	2.1607
N9	3.9949	3.5107	2.4164	1.3566	2.1954	3.4905	2.2623	1.3792		4.4418	4.3840	2.1619	1.0181
H10	2.0662	1.0949	2.0578	3.1902	3.7365	3.2540	5.0883	5.3470	4.4418		4.1362	6.4059	4.8439
H11	2.0745	3.2799	3.8984	3.3973	2.1896	1.0973	2.9179	4.0906	4.3840	4.1362		5.0251	5.3669
H12	5.4646	5.3759	4.4817	3.2186	3.1576	4.5131	2.1136	1.0902	2.1619	6.4059	5.0251		2.5834
H13	4.7702	4.0576	2.7952	2.1250	3.1880	4.4275	3.2363	2.1607	1.0181	4.8439	5.3669	2.5834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.715	N1	C2	H10	115.108
N1	C6	C5	119.499	N1	C6	H11	117.736
C2	N1	C6	118.066	C2	N3	C4	111.569
N3	C2	H10	116.178	N3	C4	C5	126.115
N3	C4	N9	128.543	C4	C5	C6	116.037
C4	C5	N7	111.302	C4	N9	C8	105.573
C4	N9	H13	126.395	C5	C4	N9	105.342
C5	C6	H11	122.765	C5	N7	C8	103.033
C6	C5	N7	132.661	N7	C8	N9	114.750
N7	C8	H12	123.485	C8	N9	H13	128.032
N9	C8	H12	121.765

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: LSDA/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	-0.346
2	C	0.070
3	N	-0.394
4	C	0.442
5	C	0.216
6	C	-0.027
7	N	-0.440
8	C	0.166
9	N	-0.610
10	H	0.177
11	H	0.185
12	H	0.198
13	H	0.364

	x	y	z	Total
	2.225	3.054	0.000	3.778
CHELPG
AIM
ESP

	x	y	z
x	15.059	1.368	0.000
y	1.368	11.530	0.000
z	0.000	0.000	4.238

<r²>	252.234
(<r²>)^1/2	15.882

All results from a given calculation for C5H4N4 (purine)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)