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	hartrees
Energy at 0K	-411.945513
Energy at 298.15K	-411.953478
HF Energy	-411.945513
Nuclear repulsion energy	414.204529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3535	97.48
2	A'	3261	3120	0.47
3	A'	3201	3063	14.40
4	A'	3190	3052	14.31
5	A'	1686	1613	66.93
6	A'	1647	1576	85.83
7	A'	1551	1484	28.35
8	A'	1506	1441	2.72
9	A'	1451	1388	62.93
10	A'	1434	1372	30.37
11	A'	1385	1325	60.52
12	A'	1329	1271	12.62
13	A'	1320	1263	15.12
14	A'	1295	1239	34.90
15	A'	1218	1165	7.37
16	A'	1151	1101	7.07
17	A'	1097	1049	16.11
18	A'	955	914	1.45
19	A'	921	881	12.60
20	A'	818	782	14.33
21	A'	666	637	0.36
22	A'	574	549	3.81
23	A'	449	430	13.01
24	A"	1006	962	0.30
25	A"	954	913	11.08
26	A"	896	858	5.88
27	A"	827	791	11.37
28	A"	673	644	6.31
29	A"	630	603	27.53
30	A"	559	534	95.91
31	A"	423	404	3.19
32	A"	249	238	0.56
33	A"	234	224	5.15

Atom	x (Å)	y (Å)
N1	-1.809	-1.248
C2	-2.094	0.068
N3	-1.265	1.097
C4	0.000	0.700
C5	0.450	-0.623
C6	-0.538	-1.602
N7	1.826	-0.687
C8	2.175	0.565
N9	1.125	1.459
H10	-3.150	0.308
H11	-0.313	-2.663
H12	3.201	0.895
H13	1.168	2.464

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3470	2.4073	2.6589	2.3436	1.3196	3.6783	4.3772	3.9922	2.0537	2.0594	5.4494	4.7580
C2	1.3470		1.3214	2.1877	2.6365	2.2834	3.9928	4.2982	3.5069	1.0821	3.2612	5.3597	4.0472
N3	2.4073	1.3214		1.3256	2.4288	2.7956	3.5692	3.4808	2.4171	2.0433	3.8789	4.4706	2.7904
C4	2.6589	2.1877	1.3256		1.3980	2.3650	2.2937	2.1792	1.3569	3.1741	3.3783	3.2070	2.1148
C5	2.3436	2.6365	2.4288	1.3980		1.3909	1.3780	2.0949	2.1893	3.7179	2.1779	3.1426	3.1692
C6	1.3196	2.2834	2.7956	2.3650	1.3909		2.5352	3.4725	3.4842	3.2357	1.0844	4.4966	4.4094
N7	3.6783	3.9928	3.5692	2.2937	1.3780	2.5352		1.2999	2.2583	5.0745	2.9122	2.0963	3.2188
C8	4.3772	4.2982	3.4808	2.1792	2.0949	3.4725	1.2999		1.3794	5.3309	4.0758	1.0779	2.1491
N9	3.9922	3.5069	2.4171	1.3569	2.1893	3.4842	2.2583	1.3794		4.4269	4.3661	2.1515	1.0051
H10	2.0537	1.0821	2.0433	3.1741	3.7179	3.2357	5.0745	5.3309	4.4269		4.1078	6.3779	4.8258
H11	2.0594	3.2612	3.8789	3.3783	2.1779	1.0844	2.9122	4.0758	4.3661	4.1078		5.0012	5.3364
H12	5.4494	5.3597	4.4706	3.2070	3.1426	4.4966	2.0963	1.0779	2.1515	6.3779	5.0012		2.5677
H13	4.7580	4.0472	2.7904	2.1148	3.1692	4.4094	3.2188	2.1491	1.0051	4.8258	5.3364	2.5677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.886	N1	C2	H10	115.014
N1	C6	C5	119.667	N1	C6	H11	117.559
C2	N1	C6	117.812	C2	N3	C4	111.480
N3	C2	H10	116.099	N3	C4	C5	126.168
N3	C4	N9	128.590	C4	C5	C6	115.987
C4	C5	N7	111.427	C4	N9	C8	105.576
C4	N9	H13	126.463	C5	C4	N9	105.242
C5	C6	H11	122.773	C5	N7	C8	102.899
C6	C5	N7	132.586	N7	C8	N9	114.856
N7	C8	H12	123.402	C8	N9	H13	127.961
N9	C8	H12	121.743

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: mPW1PW91/6-311G**

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	-0.342
2	C	0.136
3	N	-0.353
4	C	0.432
5	C	-0.109
6	C	0.173
7	N	-0.353
8	C	0.206
9	N	-0.434
10	H	0.128
11	H	0.135
12	H	0.132
13	H	0.249

	x	y	z	Total
	2.218	2.983	0.000	3.717
CHELPG
AIM
ESP

	x	y	z
x	14.940	1.377	0.000
y	1.377	11.664	0.000
z	0.000	0.000	5.095

<r²>	252.035
(<r²>)^1/2	15.876

All results from a given calculation for C5H4N4 (purine)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)