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	hartrees
Energy at 0K	-70.262739
Energy at 298.15K	-70.270507
HF Energy	-70.262739
Nuclear repulsion energy	203.555461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3518	84.15
2	A'	3242	3131	1.56
3	A'	3192	3082	20.46
4	A'	3170	3061	16.36
5	A'	1642	1586	62.63
6	A'	1618	1562	81.60
7	A'	1519	1467	27.98
8	A'	1476	1426	2.43
9	A'	1422	1373	71.68
10	A'	1400	1352	8.96
11	A'	1357	1311	61.03
12	A'	1306	1261	16.18
13	A'	1295	1251	17.03
14	A'	1270	1227	39.83
15	A'	1190	1149	6.98
16	A'	1118	1080	6.54
17	A'	1069	1033	16.03
18	A'	930	898	0.99
19	A'	895	865	11.31
20	A'	796	768	13.70
21	A'	644	622	0.18
22	A'	560	541	3.02
23	A'	437	422	13.05
24	A"	1000	966	0.00
25	A"	946	913	21.09
26	A"	885	855	13.93
27	A"	816	788	8.71
28	A"	655	632	4.12
29	A"	616	595	26.32
30	A"	528	509	94.95
31	A"	419	404	5.40
32	A"	247	239	0.67
33	A"	231	223	5.52

Atom	x (Å)	y (Å)
N1	-1.839	-1.272
C2	-2.124	0.064
N3	-1.285	1.111
C4	0.000	0.715
C5	0.463	-0.634
C6	-0.548	-1.632
N7	1.858	-0.694
C8	2.205	0.579
N9	1.140	1.488
H10	-3.190	0.307
H11	-0.321	-2.704
H12	3.240	0.917
H13	1.183	2.505

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3664	2.4463	2.7071	2.3885	1.3397	3.7417	4.4471	4.0609	2.0782	2.0863	5.5304	4.8375
C2	1.3664		1.3415	2.2216	2.6794	2.3152	4.0536	4.3595	3.5613	1.0930	3.3033	5.4313	4.1108
N3	2.4463	1.3415		1.3447	2.4694	2.8399	3.6242	3.5301	2.4543	2.0674	3.9344	4.5287	2.8350
C4	2.7071	2.2216	1.3447		1.4255	2.4098	2.3315	2.2090	1.3776	3.2157	3.4336	3.2459	2.1463
C5	2.3885	2.6794	2.4694	1.4255		1.4209	1.3965	2.1225	2.2270	3.7718	2.2137	3.1808	3.2206
C6	1.3397	2.3152	2.8399	2.4098	1.4209		2.5827	3.5310	3.5474	3.2768	1.0957	4.5660	4.4850
N7	3.7417	4.0536	3.6242	2.3315	1.3965	2.5827		1.3192	2.2967	5.1460	2.9647	2.1226	3.2695
C8	4.4471	4.3595	3.5301	2.2090	2.1225	3.5310	1.3192		1.3998	5.4014	4.1422	1.0888	2.1804
N9	4.0609	3.5613	2.4543	1.3776	2.2270	3.5474	2.2967	1.3998		4.4880	4.4391	2.1755	1.0184
H10	2.0782	1.0930	2.0674	3.2157	3.7718	3.2768	5.1460	5.4014	4.4880		4.1586	6.4583	4.8945
H11	2.0863	3.3033	3.9344	3.4336	2.2137	1.0957	2.9647	4.1422	4.4391	4.1586		5.0789	5.4221
H12	5.5304	5.4313	4.5287	3.2459	3.1808	4.5660	2.1226	1.0888	2.1755	6.4583	5.0789		2.5979
H13	4.8375	4.1108	2.8350	2.1463	3.2206	4.4850	3.2695	2.1804	1.0184	4.8945	5.4221	2.5979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.222	N1	C2	H10	114.902
N1	C6	C5	119.784	N1	C6	H11	117.540
C2	N1	C6	117.638	C2	N3	C4	111.591
N3	C2	H10	115.876	N3	C4	C5	126.074
N3	C4	N9	128.728	C4	C5	C6	115.691
C4	C5	N7	111.412	C4	N9	C8	105.374
C4	N9	H13	126.568	C5	C4	N9	105.197
C5	C6	H11	122.676	C5	N7	C8	102.774
C6	C5	N7	132.896	N7	C8	N9	115.242
N7	C8	H12	123.364	C8	N9	H13	128.058
N9	C8	H12	121.393

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B3LYP/CEP-31G*

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	0.289
2	C	-0.498
3	N	0.380
4	C	-0.832
5	C	0.162
6	C	-0.690
7	N	0.317
8	C	-0.419
9	N	0.096
10	H	0.268
11	H	0.272
12	H	0.302
13	H	0.354

	x	y	z	Total
	2.301	2.984	0.000	3.768
CHELPG
AIM
ESP

	x	y	z
x	15.362	1.498	0.000
y	1.498	11.945	0.000
z	0.000	0.000	5.345

<r²>	200.479
(<r²>)^1/2	14.159

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)