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	hartrees
Energy at 0K	-409.589600
Energy at 298.15K	-409.597881
HF Energy	-409.589600
Nuclear repulsion energy	417.457390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3896	3540	132.91
2	A'	3400	3089	1.60
3	A'	3360	3053	16.54
4	A'	3349	3043	13.84
5	A'	1814	1648	124.06
6	A'	1781	1618	166.78
7	A'	1702	1547	44.89
8	A'	1617	1469	10.84
9	A'	1547	1406	106.58
10	A'	1547	1405	28.79
11	A'	1486	1350	71.36
12	A'	1419	1290	39.43
13	A'	1399	1271	7.15
14	A'	1306	1186	4.70
15	A'	1245	1131	39.82
16	A'	1219	1107	15.17
17	A'	1156	1050	32.47
18	A'	1020	927	0.76
19	A'	986	896	17.66
20	A'	868	789	20.03
21	A'	713	648	0.02
22	A'	615	559	2.67
23	A'	482	438	13.84
24	A"	1111	1010	0.30
25	A"	1050	954	7.69
26	A"	1017	925	5.13
27	A"	871	791	14.29
28	A"	714	649	14.29
29	A"	663	603	18.97
30	A"	528	480	111.59
31	A"	454	412	15.88
32	A"	271	246	0.05
33	A"	243	221	6.91

Atom	x (Å)	y (Å)
N1	-1.801	-1.241
C2	-2.095	0.067
N3	-1.267	1.081
C4	0.000	0.694
C5	0.442	-0.617
C6	-0.538	-1.595
N7	1.823	-0.671
C8	2.178	0.563
N9	1.125	1.452
H10	-3.144	0.303
H11	-0.318	-2.649
H12	3.200	0.885
H13	1.172	2.443

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3405	2.3826	2.6429	2.3279	1.3108	3.6684	4.3683	3.9766	2.0467	2.0442	5.4342	4.7332
C2	1.3405		1.3097	2.1870	2.6279	2.2769	3.9873	4.3017	3.5060	1.0748	3.2452	5.3585	4.0395
N3	2.3826	1.3097		1.3244	2.4089	2.7730	3.5519	3.4830	2.4206	2.0318	3.8484	4.4713	2.7927
C4	2.6429	2.1870	1.3244		1.3833	2.3510	2.2773	2.1816	1.3570	3.1678	3.3576	3.2062	2.1051
C5	2.3279	2.6279	2.4089	1.3833		1.3848	1.3822	2.0989	2.1788	3.7021	2.1695	3.1408	3.1453
C6	1.3108	2.2769	2.7730	2.3510	1.3848		2.5361	3.4691	3.4714	3.2234	1.0768	4.4866	4.3846
N7	3.6684	3.9873	3.5519	2.2773	1.3822	2.5361		1.2839	2.2344	5.0616	2.9154	2.0778	3.1807
C8	4.3683	4.3017	3.4830	2.1816	2.0989	3.4691	1.2839		1.3773	5.3277	4.0679	1.0722	2.1316
N9	3.9766	3.5060	2.4206	1.3570	2.1788	3.4714	2.2344	1.3773		4.4210	4.3475	2.1510	0.9917
H10	2.0467	1.0748	2.0318	3.1678	3.7021	3.2234	5.0616	5.3277	4.4210		4.0863	6.3707	4.8165
H11	2.0442	3.2452	3.8484	3.3576	2.1695	1.0768	2.9154	4.0679	4.3475	4.0863		4.9871	5.3049
H12	5.4342	5.3585	4.4713	3.2062	3.1408	4.4866	2.0778	1.0722	2.1510	6.3707	4.9871		2.5576
H13	4.7332	4.0395	2.7927	2.1051	3.1453	4.3846	3.1807	2.1316	0.9917	4.8165	5.3049	2.5576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.051	N1	C2	H10	115.417
N1	C6	C5	119.426	N1	C6	H11	117.454
C2	N1	C6	118.356	C2	N3	C4	112.250
N3	C2	H10	116.531	N3	C4	C5	125.642
N3	C4	N9	129.033	C4	C5	C6	116.274
C4	C5	N7	110.870	C4	N9	C8	105.852
C4	N9	H13	126.638	C5	C4	N9	105.324
C5	C6	H11	123.120	C5	N7	C8	103.797
C6	C5	N7	132.856	N7	C8	N9	114.157
N7	C8	H12	123.495	C8	N9	H13	127.510
N9	C8	H12	122.348

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HF/TZVP

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	-0.113
2	C	-0.002
3	N	-0.130
4	C	-0.103
5	C	0.144
6	C	-0.209
7	N	-0.089
8	C	0.018
9	N	-0.117
10	H	0.105
11	H	0.112
12	H	0.125
13	H	0.260

	x	y	z	Total
	2.257	2.912	0.000	3.684
CHELPG
AIM
ESP

	x	y	z
x	13.970	1.308	0.000
y	1.308	11.598	0.000
z	0.000	0.000	5.949

<r²>	249.695
(<r²>)^1/2	15.802

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)