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	hartrees
Energy at 0K	-411.888598
Energy at 298.15K	-411.896553
HF Energy	-411.888598
Nuclear repulsion energy	414.879830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3547	97.56
2	A'	3261	3131	0.68
3	A'	3201	3073	15.65
4	A'	3189	3062	15.31
5	A'	1690	1623	66.12
6	A'	1653	1587	86.09
7	A'	1557	1494	29.79
8	A'	1511	1450	2.56
9	A'	1454	1396	73.39
10	A'	1436	1378	28.99
11	A'	1387	1332	57.40
12	A'	1329	1276	11.48
13	A'	1323	1270	14.87
14	A'	1296	1244	33.45
15	A'	1217	1169	6.87
16	A'	1153	1107	7.07
17	A'	1098	1054	15.16
18	A'	952	914	1.20
19	A'	918	881	12.32
20	A'	817	784	14.46
21	A'	662	636	0.36
22	A'	570	547	3.97
23	A'	449	431	13.01
24	A"	1005	965	0.29
25	A"	953	915	10.98
26	A"	897	861	5.95
27	A"	824	791	10.63
28	A"	671	645	5.02
29	A"	628	603	30.61
30	A"	563	541	92.60
31	A"	421	404	2.74
32	A"	248	238	0.44
33	A"	233	224	5.01

Atom	x (Å)	y (Å)
N1	-1.806	-1.248
C2	-2.093	0.067
N3	-1.265	1.095
C4	0.000	0.699
C5	0.449	-0.622
C6	-0.536	-1.602
N7	1.824	-0.684
C8	2.173	0.566
N9	1.123	1.458
H10	-3.148	0.305
H11	-0.311	-2.661
H12	3.198	0.897
H13	1.165	2.461

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3459	2.4039	2.6549	2.3399	1.3179	3.6732	4.3727	3.9872	2.0525	2.0574	5.4439	4.7519
C2	1.3459		1.3197	2.1862	2.6340	2.2823	3.9886	4.2951	3.5038	1.0811	3.2590	5.3558	4.0430
N3	2.4039	1.3197		1.3251	2.4257	2.7927	3.5643	3.4779	2.4150	2.0416	3.8750	4.4671	2.7876
C4	2.6549	2.1862	1.3251		1.3951	2.3618	2.2891	2.1770	1.3556	3.1720	3.3742	3.2043	2.1128
C5	2.3399	2.6340	2.4257	1.3951		1.3892	1.3763	2.0939	2.1868	3.7144	2.1760	3.1407	3.1655
C6	1.3179	2.2823	2.7927	2.3618	1.3892		2.5322	3.4698	3.4805	3.2336	1.0834	4.4928	4.4046
N7	3.6732	3.9886	3.5643	2.2891	1.3763	2.5322		1.2985	2.2543	5.0692	2.9096	2.0946	3.2140
C8	4.3727	4.2951	3.4779	2.1770	2.0939	3.4698	1.2985		1.3776	5.3269	4.0727	1.0770	2.1464
N9	3.9872	3.5038	2.4150	1.3556	2.1868	3.4805	2.2543	1.3776		4.4233	4.3617	2.1499	1.0040
H10	2.0525	1.0811	2.0416	3.1720	3.7144	3.2336	5.0692	5.3269	4.4233		4.1047	6.3732	4.8213
H11	2.0574	3.2590	3.8750	3.3742	2.1760	1.0834	2.9096	4.0727	4.3617	4.1047		4.9970	5.3308
H12	5.4439	5.3558	4.4671	3.2043	3.1407	4.4928	2.0946	1.0770	2.1499	6.3732	4.9970		2.5656
H13	4.7519	4.0430	2.7876	2.1128	3.1655	4.4046	3.2140	2.1464	1.0040	4.8213	5.3308	2.5656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.787	N1	C2	H10	115.059
N1	C6	C5	119.598	N1	C6	H11	117.582
C2	N1	C6	117.903	C2	N3	C4	111.502
N3	C2	H10	116.154	N3	C4	C5	126.162
N3	C4	N9	128.543	C4	C5	C6	116.047
C4	C5	N7	111.366	C4	N9	C8	105.588
C4	N9	H13	126.473	C5	C4	N9	105.295
C5	C6	H11	122.819	C5	N7	C8	103.000
C6	C5	N7	132.587	N7	C8	N9	114.751
N7	C8	H12	123.439	C8	N9	H13	127.939
N9	C8	H12	121.810

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B1B95/6-311G**

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	-0.328
2	C	0.121
3	N	-0.331
4	C	0.414
5	C	-0.121
6	C	0.161
7	N	-0.337
8	C	0.199
9	N	-0.432
10	H	0.130
11	H	0.138
12	H	0.134
13	H	0.250

	x	y	z	Total
	2.199	2.966	0.000	3.693
CHELPG
AIM
ESP

	x	y	z
x	14.881	1.363	0.000
y	1.363	11.621	0.000
z	0.000	0.000	5.066

<r²>	251.251
(<r²>)^1/2	15.851

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)