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	hartrees
Energy at 0K	-411.507442
Energy at 298.15K	-411.515119
HF Energy	-411.507442
Nuclear repulsion energy	409.354138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3521	67.24
2	A'	3173	3155	0.37
3	A'	3101	3083	16.27
4	A'	3089	3071	16.99
5	A'	1609	1600	49.20
6	A'	1575	1566	58.60
7	A'	1474	1465	22.93
8	A'	1439	1430	2.75
9	A'	1390	1382	49.75
10	A'	1368	1360	12.67
11	A'	1328	1321	62.73
12	A'	1295	1287	20.81
13	A'	1271	1263	8.91
14	A'	1238	1231	19.78
15	A'	1165	1158	8.45
16	A'	1102	1095	5.42
17	A'	1045	1039	11.50
18	A'	914	909	1.52
19	A'	882	877	11.12
20	A'	785	781	12.15
21	A'	637	633	0.57
22	A'	552	548	3.77
23	A'	430	428	11.34
24	A"	950	945	0.39
25	A"	900	895	9.07
26	A"	831	826	5.25
27	A"	791	787	9.22
28	A"	645	641	2.32
29	A"	606	603	25.31
30	A"	522	519	73.42
31	A"	398	395	2.47
32	A"	233	232	0.37
33	A"	224	223	4.45

Atom	x (Å)	y (Å)
N1	-1.830	-1.266
C2	-2.115	0.066
N3	-1.279	1.112
C4	0.000	0.710
C5	0.458	-0.632
C6	-0.542	-1.622
N7	1.847	-0.698
C8	2.195	0.575
N9	1.134	1.479
H10	-3.187	0.309
H11	-0.311	-2.699
H12	3.236	0.916
H13	1.176	2.498

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3631	2.4417	2.6933	2.3740	1.3357	3.7199	4.4264	4.0400	2.0801	2.0878	5.5153	4.8172
C2	1.3631		1.3391	2.2106	2.6661	2.3073	4.0346	4.3402	3.5428	1.0997	3.3019	5.4175	4.0920
N3	2.4417	1.3391		1.3404	2.4616	2.8315	3.6116	3.5153	2.4405	2.0708	3.9324	4.5186	2.8190
C4	2.6933	2.2106	1.3404		1.4183	2.3940	2.3221	2.1995	1.3703	3.2125	3.4234	3.2422	2.1401
C5	2.3740	2.6661	2.4616	1.4183		1.4069	1.3901	2.1158	2.2169	3.7651	2.2054	3.1798	3.2113
C6	1.3357	2.3073	2.8315	2.3940	1.4069		2.5611	3.5101	3.5248	3.2752	1.1019	4.5508	4.4636
N7	3.7199	4.0346	3.6116	2.3221	1.3901	2.5611		1.3202	2.2906	5.1338	2.9428	2.1291	3.2652
C8	4.4264	4.3402	3.5153	2.1995	2.1158	3.5101	1.3202		1.3939	5.3894	4.1237	1.0945	2.1757
N9	4.0400	3.5428	2.4405	1.3703	2.2169	3.5248	2.2906	1.3939		4.4771	4.4211	2.1758	1.0196
H10	2.0801	1.0997	2.0708	3.2125	3.7651	3.2752	5.1338	5.3894	4.4771		4.1623	6.4517	4.8819
H11	2.0878	3.3019	3.9324	3.4234	2.2054	1.1019	2.9428	4.1237	4.4211	4.1623		5.0642	5.4056
H12	5.5153	5.4175	4.5186	3.2422	3.1798	4.5508	2.1291	1.0945	2.1758	6.4517	5.0642		2.5968
H13	4.8172	4.0920	2.8190	2.1401	3.2113	4.4636	3.2652	2.1757	1.0196	4.8819	5.4056	2.5968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.274	N1	C2	H10	114.842
N1	C6	C5	119.879	N1	C6	H11	117.528
C2	N1	C6	117.507	C2	N3	C4	111.182
N3	C2	H10	115.884	N3	C4	C5	126.307
N3	C4	N9	128.396	C4	C5	C6	115.852
C4	C5	N7	111.553	C4	N9	C8	105.445
C4	N9	H13	126.520	C5	C4	N9	105.296
C5	C6	H11	122.593	C5	N7	C8	102.609
C6	C5	N7	132.595	N7	C8	N9	115.096
N7	C8	H12	123.433	C8	N9	H13	128.035
N9	C8	H12	121.471

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: PBEPBE/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	-0.186
2	C	0.105
3	N	-0.199
4	C	0.190
5	C	-0.011
6	C	0.113
7	N	-0.208
8	C	0.136
9	N	-0.097
10	H	0.018
11	H	0.015
12	H	0.025
13	H	0.100

	x	y	z	Total
	2.157	2.960	0.000	3.663
CHELPG
AIM
ESP

	x	y	z
x	15.741	1.499	0.000
y	1.499	12.003	0.000
z	0.000	0.000	4.690

<r²>	256.952
(<r²>)^1/2	16.030

All results from a given calculation for C5H4N4 (purine)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)