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	hartrees
Energy at 0K	-411.837643
Energy at 298.15K	-411.845607
HF Energy	-411.837643
Nuclear repulsion energy	412.818466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3663	122.82
2	A'	3262	3262	0.12
3	A'	3229	3229	14.98
4	A'	3206	3206	9.74
5	A'	1707	1707	66.78
6	A'	1673	1673	85.62
7	A'	1568	1568	32.38
8	A'	1520	1520	3.72
9	A'	1461	1461	93.81
10	A'	1428	1428	17.91
11	A'	1387	1387	55.81
12	A'	1326	1326	8.91
13	A'	1317	1317	5.92
14	A'	1285	1285	39.83
15	A'	1214	1214	9.82
16	A'	1154	1154	6.65
17	A'	1083	1083	13.85
18	A'	954	954	1.37
19	A'	921	921	11.95
20	A'	820	820	15.62
21	A'	664	664	0.44
22	A'	573	573	4.02
23	A'	445	445	12.76
24	A"	1021	1021	0.21
25	A"	966	966	9.83
26	A"	905	905	6.02
27	A"	833	833	8.86
28	A"	671	671	6.74
29	A"	632	632	21.15
30	A"	539	539	91.17
31	A"	428	428	5.45
32	A"	254	254	0.64
33	A"	235	235	5.44

Atom	x (Å)	y (Å)
N1	-1.813	-1.254
C2	-2.098	0.067
N3	-1.269	1.100
C4	0.000	0.702
C5	0.453	-0.624
C6	-0.539	-1.607
N7	1.833	-0.688
C8	2.178	0.568
N9	1.126	1.464
H10	-3.161	0.308
H11	-0.312	-2.675
H12	3.211	0.903
H13	1.169	2.474

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3516	2.4154	2.6670	2.3517	1.3222	3.6895	4.3875	4.0028	2.0632	2.0674	5.4675	4.7745
C2	1.3516		1.3239	2.1922	2.6429	2.2882	4.0028	4.3058	3.5136	1.0897	3.2730	5.3747	4.0586
N3	2.4154	1.3239		1.3301	2.4362	2.8036	3.5800	3.4883	2.4226	2.0507	3.8942	4.4846	2.7996
C4	2.6670	2.1922	1.3301		1.4010	2.3714	2.3000	2.1824	1.3593	3.1855	3.3915	3.2173	2.1235
C5	2.3517	2.6429	2.4362	1.4010		1.3967	1.3816	2.0973	2.1935	3.7319	2.1891	3.1528	3.1801
C6	1.3222	2.2882	2.8036	2.3714	1.3967		2.5439	3.4809	3.4934	3.2471	1.0917	4.5128	4.4249
N7	3.6895	4.0028	3.5800	2.3000	1.3816	2.5439		1.3024	2.2645	5.0921	2.9240	2.1048	3.2309
C8	4.3875	4.3058	3.4883	2.1824	2.0973	3.4809	1.3024		1.3820	5.3457	4.0889	1.0857	2.1568
N9	4.0028	3.5136	2.4226	1.3593	2.1935	3.4934	2.2645	1.3820		4.4399	4.3815	2.1593	1.0116
H10	2.0632	1.0897	2.0507	3.1855	3.7319	3.2471	5.0921	5.3457	4.4399		4.1253	6.3998	4.8421
H11	2.0674	3.2730	3.8942	3.3915	2.1891	1.0917	2.9240	4.0889	4.3815	4.1253		5.0214	5.3584
H12	5.4675	5.3747	4.4846	3.2173	3.1528	4.5128	2.1048	1.0857	2.1593	6.3998	5.0214		2.5763
H13	4.7745	4.0586	2.7996	2.1235	3.1801	4.4249	3.2309	2.1568	1.0116	4.8421	5.3584	2.5763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.049	N1	C2	H10	114.949
N1	C6	C5	119.730	N1	C6	H11	117.522
C2	N1	C6	117.690	C2	N3	C4	111.380
N3	C2	H10	116.003	N3	C4	C5	126.238
N3	C4	N9	128.526	C4	C5	C6	115.913
C4	C5	N7	111.493	C4	N9	C8	105.517
C4	N9	H13	126.556	C5	C4	N9	105.236
C5	C6	H11	122.748	C5	N7	C8	102.742
C6	C5	N7	132.594	N7	C8	N9	115.013
N7	C8	H12	123.357	C8	N9	H13	127.927
N9	C8	H12	121.630

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: M06-2X/cc-pVDZ

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	-0.227
2	C	0.136
3	N	-0.228
4	C	0.204
5	C	-0.035
6	C	0.135
7	N	-0.230
8	C	0.163
9	N	-0.158
10	H	0.034
11	H	0.037
12	H	0.043
13	H	0.125

	x	y	z	Total
	2.151	2.944	0.000	3.646
CHELPG
AIM
ESP

	x	y	z
x	14.626	1.370	0.000
y	1.370	11.374	0.000
z	0.000	0.000	4.599

<r²>	253.383
(<r²>)^1/2	15.918

All results from a given calculation for C5H4N4 (purine)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)