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	hartrees
Energy at 0K	-409.623933
Energy at 298.15K	-409.632268
HF Energy	-409.623933
Nuclear repulsion energy	417.781123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3535	123.23
2	A'	3390	3073	2.02
3	A'	3347	3033	18.50
4	A'	3336	3024	16.24
5	A'	1816	1646	122.54
6	A'	1784	1617	169.33
7	A'	1703	1543	40.21
8	A'	1618	1466	10.89
9	A'	1548	1403	50.08
10	A'	1548	1403	85.43
11	A'	1486	1347	69.71
12	A'	1420	1287	34.20
13	A'	1399	1268	7.39
14	A'	1305	1183	4.97
15	A'	1252	1135	44.16
16	A'	1220	1106	15.03
17	A'	1155	1047	29.85
18	A'	1018	922	1.39
19	A'	983	891	19.20
20	A'	867	786	22.69
21	A'	711	645	0.07
22	A'	614	556	2.95
23	A'	481	436	12.75
24	A"	1138	1032	0.27
25	A"	1079	978	5.79
26	A"	1037	940	4.05
27	A"	905	820	14.85
28	A"	722	654	15.78
29	A"	672	609	17.15
30	A"	547	496	99.71
31	A"	464	421	17.25
32	A"	276	251	0.20
33	A"	253	230	7.44

Atom	x (Å)	y (Å)
N1	-1.812	-1.220
C2	-2.087	0.075
N3	-1.249	1.084
C4	0.000	0.685
C5	0.440	-0.622
C6	-0.548	-1.579
N7	1.816	-0.675
C8	2.172	0.551
N9	1.133	1.431
H10	-3.128	0.327
H11	-0.329	-2.629
H12	3.186	0.887
H13	1.186	2.418

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3241	2.3710	2.6290	2.3293	1.3140	3.6687	4.3597	3.9620	2.0307	2.0456	5.4234	4.7137
C2	1.3241		1.3109	2.1742	2.6213	2.2598	3.9748	4.2857	3.4936	1.0707	3.2256	5.3349	4.0247
N3	2.3710	1.3109		1.3110	2.4006	2.7536	3.5341	3.4626	2.4073	2.0253	3.8251	4.4394	2.7765
C4	2.6290	2.1742	1.3110		1.3798	2.3300	2.2694	2.1765	1.3564	3.1481	3.3309	3.1923	2.0997
C5	2.3293	2.6213	2.4006	1.3798		1.3751	1.3776	2.0924	2.1673	3.6916	2.1491	3.1335	3.1310
C6	1.3140	2.2598	2.7536	2.3300	1.3751		2.5312	3.4550	3.4478	3.2076	1.0725	4.4746	4.3573
N7	3.6687	3.9748	3.5341	2.2694	1.3776	2.5312		1.2765	2.2142	5.0445	2.9021	2.0772	3.1572
C8	4.3597	4.2857	3.4626	2.1765	2.0924	3.4550	1.2765		1.3620	5.3047	4.0460	1.0678	2.1123
N9	3.9620	3.4936	2.4073	1.3564	2.1673	3.4478	2.2142	1.3620		4.4014	4.3155	2.1239	0.9888
H10	2.0307	1.0707	2.0253	3.1481	3.6916	3.2076	5.0445	5.3047	4.4014		4.0706	6.3384	4.7935
H11	2.0456	3.2256	3.8251	3.3309	2.1491	1.0725	2.9021	4.0460	4.3155	4.0706		4.9717	5.2700
H12	5.4234	5.3349	4.4394	3.1923	3.1335	4.4746	2.0772	1.0678	2.1239	6.3384	4.9717		2.5195
H13	4.7137	4.0247	2.7765	2.0997	3.1310	4.3573	3.1572	2.1123	0.9888	4.7935	5.2700	2.5195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.275	N1	C2	H10	115.578
N1	C6	C5	120.028	N1	C6	H11	117.645
C2	N1	C6	117.878	C2	N3	C4	112.045
N3	C2	H10	116.147	N3	C4	C5	126.271
N3	C4	N9	128.968	C4	C5	C6	115.504
C4	C5	N7	110.777	C4	N9	C8	106.391
C4	N9	H13	126.390	C5	C4	N9	104.761
C5	C6	H11	122.327	C5	N7	C8	104.003
C6	C5	N7	133.719	N7	C8	N9	114.069
N7	C8	H12	124.524	C8	N9	H13	127.219
N9	C8	H12	121.407

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HF/Def2TZVPP

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	-0.412
2	C	0.293
3	N	-0.440
4	C	0.342
5	C	0.046
6	C	0.109
7	N	-0.390
8	C	0.246
9	N	-0.286
10	H	0.082
11	H	0.095
12	H	0.108
13	H	0.207

	x	y	z	Total
	2.248	2.882	0.000	3.655
CHELPG
AIM
ESP

	x	y	z
x	14.433	1.349	0.000
y	1.349	11.885	0.000
z	0.000	0.000	6.242

<r²>	249.132
(<r²>)^1/2	15.784

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)