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	hartrees
Energy at 0K	-411.827895
Energy at 298.15K	-411.835809
HF Energy	-411.827895
Nuclear repulsion energy	413.136574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3539	105.53
2	A'	3287	3131	0.55
3	A'	3226	3073	10.91
4	A'	3217	3065	11.92
5	A'	1698	1617	75.87
6	A'	1660	1581	98.56
7	A'	1567	1493	37.84
8	A'	1519	1447	4.01
9	A'	1461	1392	87.72
10	A'	1442	1374	22.41
11	A'	1391	1325	52.15
12	A'	1337	1274	13.50
13	A'	1320	1258	7.97
14	A'	1295	1234	41.80
15	A'	1220	1162	6.53
16	A'	1155	1100	8.61
17	A'	1104	1051	17.19
18	A'	955	910	0.47
19	A'	922	878	11.24
20	A'	818	779	13.88
21	A'	665	634	0.16
22	A'	575	548	3.20
23	A'	449	428	13.72
24	A"	998	951	0.10
25	A"	941	897	11.30
26	A"	893	851	7.30
27	A"	810	771	10.48
28	A"	667	635	7.45
29	A"	622	593	23.33
30	A"	532	506	104.61
31	A"	418	399	4.05
32	A"	246	235	0.60
33	A"	228	217	5.37

Atom	x (Å)	y (Å)
N1	-1.825	-1.245
C2	-2.114	0.069
N3	-1.267	1.096
C4	0.000	0.697
C5	0.451	-0.631
C6	-0.543	-1.605
N7	1.833	-0.684
C8	2.192	0.571
N9	1.140	1.456
H10	-3.170	0.317
H11	-0.315	-2.667
H12	3.216	0.917
H13	1.185	2.463

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3455	2.4074	2.6653	2.3579	1.3318	3.7016	4.4094	4.0114	2.0618	2.0739	5.4859	4.7762
C2	1.3455		1.3318	2.2056	2.6590	2.2955	4.0189	4.3359	3.5376	1.0849	3.2741	5.3977	4.0763
N3	2.4074	1.3318		1.3287	2.4362	2.7964	3.5755	3.4992	2.4338	2.0564	3.8816	4.4870	2.8072
C4	2.6653	2.2056	1.3287		1.4021	2.3645	2.2953	2.1960	1.3697	3.1929	3.3781	3.2238	2.1267
C5	2.3579	2.6590	2.4362	1.4021		1.3915	1.3834	2.1159	2.1976	3.7434	2.1752	3.1691	3.1793
C6	1.3318	2.2955	2.7964	2.3645	1.3915		2.5484	3.4951	3.4928	3.2554	1.0862	4.5267	4.4191
N7	3.7016	4.0189	3.5755	2.2953	1.3834	2.5484		1.3057	2.2498	5.1030	2.9233	2.1159	3.2129
C8	4.4094	4.3359	3.4992	2.1960	2.1159	3.4951	1.3057		1.3750	5.3687	4.0952	1.0808	2.1429
N9	4.0114	3.5376	2.4338	1.3697	2.1976	3.4928	2.2498	1.3750		4.4581	4.3719	2.1451	1.0076
H10	2.0618	1.0849	2.0564	3.1929	3.7434	3.2554	5.1030	5.3687	4.4581		4.1300	6.4147	4.8551
H11	2.0739	3.2741	3.8816	3.3781	2.1752	1.0862	2.9233	4.0952	4.3719	4.1300		5.0313	5.3441
H12	5.4859	5.3977	4.4870	3.2238	3.1691	4.5267	2.1159	1.0808	2.1451	6.4147	5.0313		2.5522
H13	4.7762	4.0763	2.8072	2.1267	3.1793	4.4191	3.2129	2.1429	1.0076	4.8551	5.3441	2.5522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.100	N1	C2	H10	115.648
N1	C6	C5	119.940	N1	C6	H11	117.761
C2	N1	C6	118.046	C2	N3	C4	111.998
N3	C2	H10	116.252	N3	C4	C5	126.269
N3	C4	N9	128.828	C4	C5	C6	115.648
C4	C5	N7	110.978	C4	N9	C8	106.275
C4	N9	H13	126.237	C5	C4	N9	104.903
C5	C6	H11	122.300	C5	N7	C8	103.744
C6	C5	N7	133.374	N7	C8	N9	114.100
N7	C8	H12	124.631	C8	N9	H13	127.488
N9	C8	H12	121.269

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.250
2	C	0.074
3	N	-0.305
4	C	0.132
5	C	0.196
6	C	-0.141
7	N	-0.361
8	C	0.237
9	N	-0.434
10	H	0.159
11	H	0.177
12	H	0.178
13	H	0.337

	x	y	z	Total
	2.252	3.023	0.000	3.769
CHELPG
AIM
ESP

	x	y	z
x	15.790	1.278	0.000
y	1.278	12.785	0.000
z	0.000	0.000	6.433

<r²>	253.760
(<r²>)^1/2	15.930

All results from a given calculation for C5H4N4 (purine)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)