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	hartrees
Energy at 0K	-411.823568
Energy at 298.15K	-411.831137
HF Energy	-411.823568
Nuclear repulsion energy	408.195835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3497	51.09
2	A'	3181	3155	2.37
3	A'	3113	3088	24.12
4	A'	3097	3072	21.31
5	A'	1582	1569	54.66
6	A'	1547	1535	55.49
7	A'	1461	1449	23.78
8	A'	1436	1424	3.01
9	A'	1382	1370	43.82
10	A'	1371	1359	9.37
11	A'	1320	1309	36.66
12	A'	1274	1264	45.30
13	A'	1250	1240	7.50
14	A'	1238	1228	45.98
15	A'	1164	1155	6.46
16	A'	1089	1080	4.81
17	A'	1043	1034	13.93
18	A'	911	904	1.35
19	A'	879	872	12.08
20	A'	778	771	11.99
21	A'	637	632	0.48
22	A'	551	547	3.18
23	A'	429	425	11.14
24	A"	946	938	0.53
25	A"	896	889	7.48
26	A"	822	816	5.16
27	A"	777	771	8.16
28	A"	642	637	3.59
29	A"	602	597	23.13
30	A"	496	492	97.05
31	A"	399	396	3.65
32	A"	235	233	0.31
33	A"	223	221	3.40

Atom	x (Å)	y (Å)
N1	-1.841	-1.273
C2	-2.144	0.056
N3	-1.289	1.094
C4	0.000	0.706
C5	0.458	-0.638
C6	-0.545	-1.629
N7	1.859	-0.675
C8	2.222	0.593
N9	1.147	1.485
H10	-3.213	0.300
H11	-0.304	-2.699
H12	3.253	0.948
H13	1.185	2.502

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3629	2.4299	2.7032	2.3855	1.3446	3.7482	4.4709	4.0665	2.0868	2.0966	5.5572	4.8383
C2	1.3629		1.3446	2.2408	2.6937	2.3234	4.0694	4.3990	3.5883	1.0958	3.3128	5.4704	4.1315
N3	2.4299	1.3446		1.3459	2.4603	2.8226	3.6106	3.5464	2.4674	2.0807	3.9182	4.5442	2.8471
C4	2.7032	2.2408	1.3459		1.4208	2.3982	2.3158	2.2247	1.3865	3.2381	3.4189	3.2618	2.1516
C5	2.3855	2.6937	2.4603	1.4208		1.4098	1.4010	2.1507	2.2326	3.7890	2.1972	3.2135	3.2235
C6	1.3446	2.3234	2.8226	2.3982	1.4098		2.5861	3.5483	3.5442	3.2923	1.0965	4.5895	4.4788
N7	3.7482	4.0694	3.6106	2.3158	1.4010	2.5861		1.3185	2.2743	5.1643	2.9626	2.1394	3.2475
C8	4.4709	4.3990	3.5464	2.2247	2.1507	3.5483	1.3185		1.3970	5.4423	4.1494	1.0905	2.1725
N9	4.0665	3.5883	2.4674	1.3865	2.2326	3.5442	2.2743	1.3970		4.5178	4.4288	2.1732	1.0175
H10	2.0868	1.0958	2.0807	3.2381	3.7890	3.2923	5.1643	5.4423	4.5178		4.1775	6.4978	4.9183
H11	2.0966	3.3128	3.9182	3.4189	2.1972	1.0965	2.9626	4.1494	4.4288	4.1775		5.0946	5.4101
H12	5.5572	5.4704	4.5442	3.2618	3.2135	4.5895	2.1394	1.0905	2.1732	6.4978	5.0946		2.5864
H13	4.8383	4.1315	2.8471	2.1516	3.2235	4.4788	3.2475	2.1725	1.0175	4.9183	5.4101	2.5864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.653	N1	C2	H10	115.719
N1	C6	C5	119.989	N1	C6	H11	118.027
C2	N1	C6	118.214	C2	N3	C4	112.783
N3	C2	H10	116.627	N3	C4	C5	125.538
N3	C4	N9	129.105	C4	C5	C6	115.823
C4	C5	N7	110.308	C4	N9	C8	106.117
C4	N9	H13	126.330	C5	C4	N9	105.357
C5	C6	H11	121.984	C5	N7	C8	104.491
C6	C5	N7	133.870	N7	C8	N9	113.728
N7	C8	H12	124.994	C8	N9	H13	127.553
N9	C8	H12	121.278

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: BLYP/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	-0.369
2	C	0.146
3	N	-0.442
4	C	0.484
5	C	0.257
6	C	0.016
7	N	-0.468
8	C	0.224
9	N	-0.584
10	H	0.131
11	H	0.135
12	H	0.149
13	H	0.321

	x	y	z	Total
	2.183	2.932	0.000	3.655
CHELPG
AIM
ESP

	x	y	z
x	15.427	1.437	0.000
y	1.437	11.810	0.000
z	0.000	0.000	4.218

<r²>	258.388
(<r²>)^1/2	16.074

All results from a given calculation for C5H4N4 (purine)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)