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	hartrees
Energy at 0K	-409.561073
Energy at 298.15K	-409.569421
HF Energy	-409.561073
Nuclear repulsion energy	417.018536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3899	3542	129.36
2	A'	3396	3085	2.66
3	A'	3354	3047	21.08
4	A'	3343	3037	17.27
5	A'	1825	1658	119.89
6	A'	1792	1628	167.74
7	A'	1707	1551	42.70
8	A'	1620	1471	10.84
9	A'	1550	1408	87.57
10	A'	1549	1408	56.96
11	A'	1486	1350	72.72
12	A'	1419	1289	25.19
13	A'	1397	1270	7.59
14	A'	1305	1185	6.00
15	A'	1258	1143	45.65
16	A'	1222	1110	12.11
17	A'	1157	1051	29.44
18	A'	1020	927	1.21
19	A'	987	897	18.66
20	A'	869	789	22.12
21	A'	713	648	0.08
22	A'	615	558	3.16
23	A'	480	437	13.31
24	A"	1131	1028	0.37
25	A"	1070	973	5.58
26	A"	1028	934	3.36
27	A"	901	818	17.22
28	A"	720	654	18.93
29	A"	671	610	18.74
30	A"	552	501	112.50
31	A"	463	421	17.33
32	A"	277	252	0.11
33	A"	254	230	7.48

Atom	x (Å)	y (Å)
N1	-1.803	-1.241
C2	-2.095	0.067
N3	-1.266	1.083
C4	0.000	0.694
C5	0.443	-0.617
C6	-0.540	-1.596
N7	1.824	-0.672
C8	2.178	0.562
N9	1.126	1.452
H10	-3.144	0.305
H11	-0.319	-2.650
H12	3.201	0.885
H13	1.172	2.443

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3409	2.3857	2.6453	2.3313	1.3119	3.6718	4.3706	3.9792	2.0469	2.0461	5.4374	4.7355
C2	1.3409		1.3110	2.1867	2.6289	2.2767	3.9885	4.3015	3.5059	1.0758	3.2464	5.3590	4.0391
N3	2.3857	1.3110		1.3245	2.4113	2.7754	3.5544	3.4833	2.4203	2.0328	3.8518	4.4719	2.7915
C4	2.6453	2.1867	1.3245		1.3847	2.3526	2.2796	2.1821	1.3572	3.1681	3.3600	3.2070	2.1051
C5	2.3313	2.6289	2.4113	1.3847		1.3868	1.3822	2.0979	2.1793	3.7041	2.1714	3.1407	3.1461
C6	1.3119	2.2767	2.7754	2.3526	1.3868		2.5381	3.4703	3.4732	3.2240	1.0777	4.4888	4.3864
N7	3.6718	3.9885	3.5544	2.2796	1.3822	2.5381		1.2844	2.2365	5.0637	2.9170	2.0788	3.1833
C8	4.3706	4.3015	3.4833	2.1821	2.0979	3.4703	1.2844		1.3780	5.3284	4.0693	1.0729	2.1332
N9	3.9792	3.5059	2.4203	1.3572	2.1793	3.4732	2.2365	1.3780		4.4214	4.3498	2.1516	0.9921
H10	2.0469	1.0758	2.0328	3.1681	3.7041	3.2240	5.0637	5.3284	4.4214		4.0882	6.3719	4.8164
H11	2.0461	3.2464	3.8518	3.3600	2.1714	1.0777	2.9170	4.0693	4.3498	4.0882		4.9895	5.3074
H12	5.4374	5.3590	4.4719	3.2070	3.1407	4.4888	2.0788	1.0729	2.1516	6.3719	4.9895		2.5589
H13	4.7355	4.0391	2.7915	2.1051	3.1461	4.3864	3.1833	2.1332	0.9921	4.8164	5.3074	2.5589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.216	N1	C2	H10	115.332
N1	C6	C5	119.486	N1	C6	H11	117.463
C2	N1	C6	118.234	C2	N3	C4	112.140
N3	C2	H10	116.451	N3	C4	C5	125.743
N3	C4	N9	128.984	C4	C5	C6	116.181
C4	C5	N7	110.951	C4	N9	C8	105.834
C4	N9	H13	126.587	C5	C4	N9	105.273
C5	C6	H11	123.051	C5	N7	C8	103.703
C6	C5	N7	132.869	N7	C8	N9	114.240
N7	C8	H12	123.481	C8	N9	H13	127.579
N9	C8	H12	122.279

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HF/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	-0.421
2	C	0.231
3	N	-0.452
4	C	0.528
5	C	-0.078
6	C	0.224
7	N	-0.425
8	C	0.275
9	N	-0.506
10	H	0.117
11	H	0.129
12	H	0.123
13	H	0.254

	x	y	z	Total
	2.247	2.898	0.000	3.667
CHELPG
AIM
ESP

	x	y	z
x	13.507	1.360	0.000
y	1.360	11.070	0.000
z	0.000	0.000	4.961

<r²>	249.800
(<r²>)^1/2	15.805

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)