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	hartrees
Energy at 0K	-409.183492
Energy at 298.15K	-409.191305
HF Energy	-409.183492
Nuclear repulsion energy	406.334268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3462	72.10
2	A'	3215	3186	0.43
3	A'	3146	3118	16.38
4	A'	3127	3099	12.44
5	A'	1556	1542	46.38
6	A'	1511	1497	27.74
7	A'	1412	1399	33.26
8	A'	1404	1391	5.74
9	A'	1371	1359	7.76
10	A'	1338	1325	18.13
11	A'	1312	1301	19.28
12	A'	1242	1230	34.53
13	A'	1221	1210	38.20
14	A'	1191	1181	46.98
15	A'	1142	1131	6.63
16	A'	1068	1059	4.05
17	A'	1035	1026	15.12
18	A'	910	901	0.88
19	A'	863	855	10.44
20	A'	765	758	9.60
21	A'	646	640	0.59
22	A'	555	550	3.33
23	A'	425	421	13.34
24	A"	988	979	3.22
25	A"	934	926	16.74
26	A"	867	859	1.58
27	A"	842	834	26.44
28	A"	655	649	31.91
29	A"	642	636	118.30
30	A"	617	612	17.80
31	A"	429	425	2.26
32	A"	249	247	0.56
33	A"	236	234	6.06

Atom	x (Å)	y (Å)
N1	-1.841	-1.279
C2	-2.147	0.062
N3	-1.292	1.106
C4	0.000	0.713
C5	0.460	-0.637
C6	-0.540	-1.626
N7	1.864	-0.698
C8	2.222	0.588
N9	1.141	1.492
H10	-3.210	0.301
H11	-0.292	-2.690
H12	3.251	0.929
H13	1.172	2.512

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3748	2.4473	2.7124	2.3891	1.3465	3.7504	4.4709	4.0709	2.0908	2.0957	5.5497	4.8426
C2	1.3748		1.3498	2.2434	2.6989	2.3303	4.0821	4.4000	3.5856	1.0900	3.3185	5.4668	4.1256
N3	2.4473	1.3498		1.3502	2.4713	2.8340	3.6352	3.5516	2.4633	2.0801	3.9257	4.5461	2.8370
C4	2.7124	2.2434	1.3502		1.4263	2.4011	2.3380	2.2253	1.3818	3.2363	3.4159	3.2580	2.1473
C5	2.3891	2.6989	2.4713	1.4263		1.4071	1.4052	2.1452	2.2354	3.7883	2.1868	3.1997	3.2286
C6	1.3465	2.3303	2.8340	2.4011	1.4071		2.5773	3.5397	3.5431	3.2932	1.0924	4.5716	4.4789
N7	3.7504	4.0821	3.6352	2.3380	1.4052	2.5773		1.3343	2.3066	5.1716	2.9356	2.1374	3.2840
C8	4.4709	4.4000	3.5516	2.2253	2.1452	3.5397	1.3343		1.4095	5.4392	4.1306	1.0842	2.1924
N9	4.0709	3.5856	2.4633	1.3818	2.2354	3.5431	2.3066	1.4095		4.5111	4.4213	2.1839	1.0204
H10	2.0908	1.0900	2.0801	3.2363	3.7883	3.2932	5.1716	5.4392	4.5111		4.1792	6.4912	4.9082
H11	2.0957	3.3185	3.9257	3.4159	2.1868	1.0924	2.9356	4.1306	4.4213	4.1792		5.0643	5.4046
H12	5.5497	5.4668	4.5461	3.2580	3.1997	4.5716	2.1374	1.0842	2.1839	6.4912	5.0643		2.6134
H13	4.8426	4.1256	2.8370	2.1473	3.2286	4.4789	3.2840	2.1924	1.0204	4.9082	5.4046	2.6134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.851	N1	C2	H10	115.566
N1	C6	C5	120.349	N1	C6	H11	118.096
C2	N1	C6	117.811	C2	N3	C4	112.383
N3	C2	H10	116.583	N3	C4	C5	125.744
N3	C4	N9	128.752	C4	C5	C6	115.862
C4	C5	N7	111.318	C4	N9	C8	105.731
C4	N9	H13	126.073	C5	C4	N9	105.504
C5	C6	H11	121.554	C5	N7	C8	103.052
C6	C5	N7	132.819	N7	C8	N9	114.395
N7	C8	H12	123.874	C8	N9	H13	128.197
N9	C8	H12	121.731

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: PBEPBE/3-21G

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	-0.484
2	C	0.147
3	N	-0.538
4	C	0.596
5	C	0.129
6	C	0.068
7	N	-0.516
8	C	0.249
9	N	-0.725
10	H	0.240
11	H	0.241
12	H	0.248
13	H	0.345

	x	y	z	Total
	2.144	3.105	0.000	3.773
CHELPG
AIM
ESP

	x	y	z
x	14.520	1.429	0.000
y	1.429	10.876	0.000
z	0.000	0.000	3.246

<r²>	260.718
(<r²>)^1/2	16.147

All results from a given calculation for C5H4N4 (purine)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)