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	hartrees
Energy at 0K	-411.922555
Energy at 298.15K	-411.930179
HF Energy	-411.922555
Nuclear repulsion energy	408.951840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3524	43.46
2	A'	3157	3149	3.03
3	A'	3094	3087	24.18
4	A'	3076	3069	24.12
5	A'	1573	1569	56.10
6	A'	1537	1533	59.45
7	A'	1448	1445	21.00
8	A'	1425	1422	2.82
9	A'	1372	1369	23.37
10	A'	1367	1363	30.91
11	A'	1311	1307	38.32
12	A'	1261	1258	51.45
13	A'	1236	1233	3.18
14	A'	1223	1220	46.94
15	A'	1159	1156	6.89
16	A'	1084	1082	5.48
17	A'	1034	1031	17.83
18	A'	914	912	1.34
19	A'	880	878	12.41
20	A'	777	775	11.45
21	A'	640	638	0.43
22	A'	553	551	3.06
23	A'	430	429	11.80
24	A"	945	942	0.48
25	A"	895	893	12.18
26	A"	820	818	4.68
27	A"	784	782	13.69
28	A"	644	643	3.45
29	A"	605	603	27.45
30	A"	517	516	95.04
31	A"	401	400	3.54
32	A"	235	234	0.47
33	A"	222	222	4.44

Atom	x (Å)	y (Å)
N1	-1.834	-1.266
C2	-2.124	0.068
N3	-1.282	1.110
C4	0.000	0.711
C5	0.456	-0.632
C6	-0.545	-1.621
N7	1.850	-0.698
C8	2.206	0.573
N9	1.141	1.481
H10	-3.187	0.309
H11	-0.316	-2.690
H12	3.239	0.906
H13	1.183	2.495

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3652	2.4397	2.6965	2.3756	1.3367	3.7270	4.4387	4.0492	2.0767	2.0812	5.5186	4.8211
C2	1.3652		1.3395	2.2187	2.6726	2.3117	4.0463	4.3590	3.5573	1.0904	3.2975	5.4279	4.1011
N3	2.4397	1.3395		1.3430	2.4612	2.8290	3.6164	3.5296	2.4516	2.0664	3.9211	4.5261	2.8269
C4	2.6965	2.2187	1.3430		1.4184	2.3946	2.3250	2.2105	1.3766	3.2122	3.4152	3.2451	2.1403
C5	2.3756	2.6726	2.4612	1.4184		1.4067	1.3955	2.1251	2.2215	3.7624	2.1973	3.1805	3.2106
C6	1.3367	2.3117	2.8290	2.3946	1.4067		2.5664	3.5186	3.5304	3.2719	1.0932	4.5506	4.4636
N7	3.7270	4.0463	3.6164	2.3250	1.3955	2.5664		1.3196	2.2909	5.1363	2.9421	2.1224	3.2617
C8	4.4387	4.3590	3.5296	2.2105	2.1251	3.5186	1.3196		1.3995	5.3996	4.1235	1.0856	2.1779
N9	4.0492	3.5573	2.4516	1.3766	2.2215	3.5304	2.2909	1.3995		4.4840	4.4176	2.1752	1.0150
H10	2.0767	1.0904	2.0664	3.2122	3.7624	3.2719	5.1363	5.3996	4.4840		4.1519	6.4539	4.8856
H11	2.0812	3.2975	3.9211	3.4152	2.1973	1.0932	2.9421	4.1235	4.4176	4.1519		5.0566	5.3968
H12	5.5186	5.4279	4.5261	3.2451	3.1805	4.5506	2.1224	1.0856	2.1752	6.4539	5.0566		2.5988
H13	4.8211	4.1011	2.8269	2.1403	3.2106	4.4636	3.2617	2.1779	1.0150	4.8856	5.3968	2.5988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.838	N1	C2	H10	115.033
N1	C6	C5	119.960	N1	C6	H11	117.503
C2	N1	C6	117.645	C2	N3	C4	111.602
N3	C2	H10	116.129	N3	C4	C5	126.045
N3	C4	N9	128.693	C4	C5	C6	115.911
C4	C5	N7	111.431	C4	N9	C8	105.544
C4	N9	H13	126.325	C5	C4	N9	105.263
C5	C6	H11	122.537	C5	N7	C8	102.982
C6	C5	N7	132.658	N7	C8	N9	114.780
N7	C8	H12	123.577	C8	N9	H13	128.131
N9	C8	H12	121.643

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: BLYP/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	-0.252
2	C	-0.018
3	N	-0.258
4	C	0.365
5	C	-0.045
6	C	-0.024
7	N	-0.272
8	C	0.072
9	N	-0.523
10	H	0.196
11	H	0.207
12	H	0.211
13	H	0.343

	x	y	z	Total
	2.205	2.968	0.000	3.698
CHELPG
AIM
ESP

	x	y	z
x	15.884	1.491	0.000
y	1.491	12.239	0.000
z	0.000	0.000	5.075

<r²>	258.093
(<r²>)^1/2	16.065

All results from a given calculation for C5H4N4 (purine)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)