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	hartrees
Energy at 0K	-411.973278
Energy at 298.15K	-411.981045
HF Energy	-411.973278
Nuclear repulsion energy	411.518556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3631	3483	71.05
2	A'	3271	3138	2.40
3	A'	3209	3079	23.69
4	A'	3194	3064	19.25
5	A'	1653	1586	60.02
6	A'	1619	1553	71.91
7	A'	1529	1467	27.54
8	A'	1490	1430	3.88
9	A'	1435	1377	63.14
10	A'	1426	1368	7.84
11	A'	1371	1315	56.02
12	A'	1326	1272	26.81
13	A'	1308	1255	14.47
14	A'	1287	1235	38.57
15	A'	1204	1155	6.17
16	A'	1132	1086	5.41
17	A'	1089	1045	13.45
18	A'	937	899	1.09
19	A'	903	867	12.55
20	A'	801	769	13.74
21	A'	651	625	0.47
22	A'	562	540	3.93
23	A'	439	421	12.43
24	A"	987	947	0.41
25	A"	933	895	9.95
26	A"	866	831	7.44
27	A"	797	765	8.16
28	A"	661	634	3.36
29	A"	619	594	30.00
30	A"	528	507	106.75
31	A"	411	394	2.86
32	A"	243	233	0.23
33	A"	229	219	4.21

Atom	x (Å)	y (Å)
N1	-1.829	-1.262
C2	-2.126	0.058
N3	-1.279	1.091
C4	0.000	0.700
C5	0.456	-0.634
C6	-0.541	-1.618
N7	1.846	-0.673
C8	2.203	0.586
N9	1.138	1.473
H10	-3.187	0.301
H11	-0.306	-2.681
H12	3.226	0.942
H13	1.178	2.483

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3535	2.4159	2.6823	2.3691	1.3360	3.7219	4.4351	4.0349	2.0707	2.0816	5.5143	4.8030
C2	1.3535		1.3354	2.2211	2.6732	2.3073	4.0396	4.3613	3.5577	1.0879	3.2892	5.4250	4.0988
N3	2.4159	1.3354		1.3373	2.4461	2.8073	3.5889	3.5184	2.4473	2.0646	3.8952	4.5078	2.8245
C4	2.6823	2.2211	1.3373		1.4098	2.3805	2.3013	2.2059	1.3755	3.2117	3.3951	3.2353	2.1372
C5	2.3691	2.6732	2.4461	1.4098		1.4006	1.3913	2.1311	2.2142	3.7606	2.1842	3.1871	3.1999
C6	1.3360	2.3073	2.8073	2.3805	1.4006		2.5674	3.5196	3.5172	3.2685	1.0888	4.5544	4.4470
N7	3.7219	4.0396	3.5889	2.3013	1.3913	2.5674		1.3092	2.2598	5.1267	2.9432	2.1241	3.2268
C8	4.4351	4.3613	3.5184	2.2059	2.1311	3.5196	1.3092		1.3853	5.3973	4.1193	1.0832	2.1563
N9	4.0349	3.5577	2.4473	1.3755	2.2142	3.5172	2.2598	1.3853		4.4808	4.3974	2.1545	1.0116
H10	2.0707	1.0879	2.0646	3.2117	3.7606	3.2685	5.1267	5.3973	4.4808		4.1465	6.4449	4.8800
H11	2.0816	3.2892	3.8952	3.3951	2.1842	1.0888	2.9432	4.1193	4.3974	4.1465		5.0594	5.3734
H12	5.5143	5.4250	4.5078	3.2353	3.1871	4.5544	2.1241	1.0832	2.1545	6.4449	5.0594		2.5638
H13	4.8030	4.0988	2.8245	2.1372	3.1999	4.4470	3.2268	2.1563	1.0116	4.8800	5.3734	2.5638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.915	N1	C2	H10	115.598
N1	C6	C5	119.913	N1	C6	H11	117.926
C2	N1	C6	118.156	C2	N3	C4	112.411
N3	C2	H10	116.487	N3	C4	C5	125.827
N3	C4	N9	128.875	C4	C5	C6	115.778
C4	C5	N7	110.487	C4	N9	C8	106.070
C4	N9	H13	126.415	C5	C4	N9	105.297
C5	C6	H11	122.161	C5	N7	C8	104.176
C6	C5	N7	133.735	N7	C8	N9	113.970
N7	C8	H12	124.942	C8	N9	H13	127.516
N9	C8	H12	121.088

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: TPSSh/6-31G*

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	-0.428
2	C	0.155
3	N	-0.495
4	C	0.547
5	C	0.205
6	C	0.030
7	N	-0.505
8	C	0.230
9	N	-0.672
10	H	0.179
11	H	0.190
12	H	0.199
13	H	0.363

	x	y	z	Total
	2.211	2.971	0.000	3.703
CHELPG
AIM
ESP

	x	y	z
x	14.889	1.358	0.000
y	1.358	11.502	0.000
z	0.000	0.000	4.233

<r²>	254.538
(<r²>)^1/2	15.954

All results from a given calculation for C5H4N4 (purine)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)