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	hartrees
Energy at 0K	-411.873185
Energy at 298.15K	-411.881078
HF Energy	-411.873185
Nuclear repulsion energy	413.408971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3529	102.33
2	A'	3288	3129	0.30
3	A'	3230	3074	11.08
4	A'	3216	3061	10.77
5	A'	1690	1609	69.31
6	A'	1650	1571	90.69
7	A'	1559	1484	32.04
8	A'	1512	1439	2.48
9	A'	1457	1387	71.54
10	A'	1439	1370	23.64
11	A'	1391	1324	56.43
12	A'	1338	1273	16.02
13	A'	1332	1267	17.96
14	A'	1301	1238	29.95
15	A'	1221	1162	5.88
16	A'	1153	1098	7.96
17	A'	1104	1050	16.32
18	A'	953	907	0.72
19	A'	920	875	10.64
20	A'	817	778	13.15
21	A'	663	631	0.20
22	A'	573	545	3.40
23	A'	450	428	13.43
24	A"	1001	953	0.07
25	A"	946	900	12.73
26	A"	890	848	9.03
27	A"	804	766	9.48
28	A"	668	635	5.80
29	A"	623	593	24.70
30	A"	538	512	101.27
31	A"	418	398	3.19
32	A"	246	234	0.43
33	A"	230	218	5.18

Atom	x (Å)	y (Å)
N1	-1.810	-1.253
C2	-2.099	0.065
N3	-1.268	1.096
C4	0.000	0.702
C5	0.452	-0.624
C6	-0.536	-1.607
N7	1.830	-0.685
C8	2.177	0.571
N9	1.124	1.464
H10	-3.155	0.303
H11	-0.310	-2.668
H12	3.203	0.904
H13	1.167	2.470

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3493	2.4106	2.6642	2.3480	1.3228	3.6842	4.3848	3.9992	2.0568	2.0626	5.4575	4.7672
C2	1.3493		1.3242	2.1939	2.6427	2.2894	4.0004	4.3064	3.5143	1.0825	3.2671	5.3684	4.0565
N3	2.4106	1.3242		1.3282	2.4326	2.8006	3.5738	3.4853	2.4209	2.0469	3.8845	4.4755	2.7965
C4	2.6642	2.1939	1.3282		1.4007	2.3702	2.2962	2.1811	1.3583	3.1806	3.3845	3.2094	2.1187
C5	2.3480	2.6427	2.4326	1.4007		1.3935	1.3794	2.0986	2.1935	3.7246	2.1819	3.1469	3.1756
C6	1.3228	2.2894	2.8006	2.3702	1.3935		2.5389	3.4790	3.4909	3.2421	1.0851	4.5037	4.4185
N7	3.6842	4.0004	3.5738	2.2962	1.3794	2.5389		1.3032	2.2619	5.0824	2.9177	2.1001	3.2240
C8	4.3848	4.3064	3.4853	2.1811	2.0986	3.4790	1.3032		1.3805	5.3394	4.0841	1.0785	2.1509
N9	3.9992	3.5143	2.4209	1.3583	2.1935	3.4909	2.2619	1.3805		4.4345	4.3742	2.1527	1.0071
H10	2.0568	1.0825	2.0469	3.1806	3.7246	3.2421	5.0824	5.3394	4.4345		4.1141	6.3868	4.8355
H11	2.0626	3.2671	3.8845	3.3845	2.1819	1.0851	2.9177	4.0841	4.3742	4.1141		5.0103	5.3466
H12	5.4575	5.3684	4.4755	3.2094	3.1469	4.5037	2.1001	1.0785	2.1527	6.3868	5.0103		2.5685
H13	4.7672	4.0565	2.7965	2.1187	3.1756	4.4185	3.2240	2.1509	1.0071	4.8355	5.3466	2.5685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.751	N1	C2	H10	115.073
N1	C6	C5	119.603	N1	C6	H11	117.533
C2	N1	C6	117.903	C2	N3	C4	111.610
N3	C2	H10	116.176	N3	C4	C5	126.086
N3	C4	N9	128.609	C4	C5	C6	116.046
C4	C5	N7	111.366	C4	N9	C8	105.569
C4	N9	H13	126.564	C5	C4	N9	105.304
C5	C6	H11	122.865	C5	N7	C8	102.910
C6	C5	N7	132.587	N7	C8	N9	114.851
N7	C8	H12	123.438	C8	N9	H13	127.867
N9	C8	H12	121.712

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: mPW1PW91/6-31+G**

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	-0.207
2	C	0.047
3	N	-0.263
4	C	0.073
5	C	0.271
6	C	-0.263
7	N	-0.328
8	C	0.232
9	N	-0.417
10	H	0.161
11	H	0.179
12	H	0.179
13	H	0.336

	x	y	z	Total
	2.271	3.023	0.000	3.781
CHELPG
AIM
ESP

	x	y	z
x	16.009	1.315	0.000
y	1.315	12.800	0.000
z	0.000	0.000	6.378

<r²>	253.417
(<r²>)^1/2	15.919

All results from a given calculation for C5H4N4 (purine)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)