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	hartrees
Energy at 0K	-411.501042
Energy at 298.15K	-411.508723
HF Energy	-411.501042
Nuclear repulsion energy	410.489053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3536	67.34
2	A'	3176	3143	0.54
3	A'	3102	3070	16.09
4	A'	3089	3057	16.28
5	A'	1601	1585	54.71
6	A'	1564	1548	60.13
7	A'	1472	1457	21.18
8	A'	1437	1422	2.27
9	A'	1389	1374	42.12
10	A'	1368	1354	16.33
11	A'	1329	1315	58.19
12	A'	1291	1278	21.47
13	A'	1273	1260	16.09
14	A'	1244	1231	27.54
15	A'	1167	1155	7.14
16	A'	1103	1092	5.08
17	A'	1054	1044	10.88
18	A'	914	905	1.65
19	A'	881	872	12.06
20	A'	784	776	13.01
21	A'	638	631	0.60
22	A'	551	545	4.12
23	A'	431	426	11.32
24	A"	959	950	0.52
25	A"	910	901	6.77
26	A"	838	829	3.24
27	A"	801	793	10.64
28	A"	648	642	3.88
29	A"	609	603	23.24
30	A"	521	516	81.41
31	A"	400	396	2.13
32	A"	234	231	0.17
33	A"	226	224	4.10

Atom	x (Å)	y (Å)
N1	-1.825	-1.262
C2	-2.110	0.067
N3	-1.275	1.109
C4	0.000	0.707
C5	0.455	-0.632
C6	-0.542	-1.617
N7	1.842	-0.696
C8	2.192	0.573
N9	1.133	1.475
H10	-3.176	0.309
H11	-0.313	-2.688
H12	3.225	0.912
H13	1.175	2.488

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3594	2.4342	2.6852	2.3658	1.3320	3.7108	4.4167	4.0300	2.0715	2.0789	5.4982	4.8026
C2	1.3594		1.3352	2.2052	2.6588	2.3019	4.0253	4.3318	3.5354	1.0925	3.2898	5.4015	4.0809
N3	2.4342	1.3352		1.3372	2.4547	2.8237	3.6024	3.5084	2.4358	2.0620	3.9175	4.5044	2.8117
C4	2.6852	2.2052	1.3372		1.4144	2.3871	2.3157	2.1960	1.3683	3.2005	3.4099	3.2313	2.1334
C5	2.3658	2.6588	2.4547	1.4144		1.4017	1.3885	2.1141	2.2131	3.7506	2.1950	3.1710	3.2018
C6	1.3320	2.3019	2.8237	2.3871	1.4017		2.5556	3.5032	3.5166	3.2633	1.0949	4.5370	4.4499
N7	3.7108	4.0253	3.6024	2.3157	1.3885	2.5556		1.3168	2.2837	5.1173	2.9346	2.1208	3.2530
C8	4.4167	4.3318	3.5084	2.1960	2.1141	3.5032	1.3168		1.3907	5.3741	4.1124	1.0870	2.1676
N9	4.0300	3.5354	2.4358	1.3683	2.2131	3.5166	2.2837	1.3907		4.4635	4.4069	2.1663	1.0139
H10	2.0715	1.0925	2.0620	3.2005	3.7506	3.2633	5.1173	5.3741	4.4635		4.1447	6.4288	4.8660
H11	2.0789	3.2898	3.9175	3.4099	2.1950	1.0949	2.9346	4.1124	4.4069	4.1447		5.0474	5.3857
H12	5.4982	5.4015	4.5044	3.2313	3.1710	4.5370	2.1208	1.0870	2.1663	6.4288	5.0474		2.5853
H13	4.8026	4.0809	2.8117	2.1334	3.2018	4.4499	3.2530	2.1676	1.0139	4.8660	5.3857	2.5853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.203	N1	C2	H10	114.877
N1	C6	C5	119.840	N1	C6	H11	117.544
C2	N1	C6	117.574	C2	N3	C4	111.209
N3	C2	H10	115.920	N3	C4	C5	126.257
N3	C4	N9	128.392	C4	C5	C6	115.916
C4	C5	N7	111.414	C4	N9	C8	105.482
C4	N9	H13	126.512	C5	C4	N9	105.351
C5	C6	H11	122.616	C5	N7	C8	102.760
C6	C5	N7	132.670	N7	C8	N9	114.993
N7	C8	H12	123.559	C8	N9	H13	128.005
N9	C8	H12	121.448

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.266
2	C	0.050
3	N	-0.368
4	C	0.442
5	C	0.227
6	C	-0.068
7	N	-0.343
8	C	0.018
9	N	-0.378
10	H	0.124
11	H	0.132
12	H	0.150
13	H	0.279

	x	y	z	Total
	2.154	2.917	0.000	3.626
CHELPG
AIM
ESP

	x	y	z
x	15.723	1.424	0.000
y	1.424	12.022	0.000
z	0.000	0.000	5.024

<r²>	255.501
(<r²>)^1/2	15.984

All results from a given calculation for C5H4N4 (purine)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)