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	hartrees
Energy at 0K	-409.489765
Energy at 298.15K	-409.497883
HF Energy	-409.489765
Nuclear repulsion energy	410.999618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3482	109.54
2	A'	3319	3175	0.20
3	A'	3258	3117	14.59
4	A'	3237	3097	8.87
5	A'	1639	1568	57.59
6	A'	1591	1522	39.22
7	A'	1489	1424	36.41
8	A'	1471	1408	3.55
9	A'	1433	1371	17.85
10	A'	1403	1342	18.92
11	A'	1371	1312	38.82
12	A'	1303	1246	50.64
13	A'	1289	1233	25.84
14	A'	1239	1186	45.22
15	A'	1195	1143	7.15
16	A'	1122	1074	5.12
17	A'	1085	1038	17.41
18	A'	949	908	0.62
19	A'	902	863	11.84
20	A'	801	767	12.03
21	A'	671	642	0.62
22	A'	575	550	3.83
23	A'	443	424	14.63
24	A"	1047	1002	2.61
25	A"	993	950	14.30
26	A"	928	887	0.03
27	A"	896	857	32.59
28	A"	699	669	165.46
29	A"	683	653	0.67
30	A"	643	616	24.80
31	A"	460	440	2.37
32	A"	267	256	1.31
33	A"	249	238	5.67

Atom	x (Å)	y (Å)
N1	-1.818	-1.264
C2	-2.127	0.060
N3	-1.280	1.090
C4	0.000	0.703
C5	0.454	-0.628
C6	-0.532	-1.610
N7	1.845	-0.685
C8	2.199	0.583
N9	1.128	1.475
H10	-3.178	0.296
H11	-0.290	-2.662
H12	3.217	0.919
H13	1.159	2.484

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3597	2.4149	2.6787	2.3601	1.3314	3.7092	4.4216	4.0231	2.0694	2.0713	5.4888	4.7866
C2	1.3597		1.3333	2.2217	2.6710	2.3086	4.0412	4.3570	3.5490	1.0774	3.2838	5.4127	4.0827
N3	2.4149	1.3333		1.3370	2.4407	2.8011	3.5939	3.5153	2.4385	2.0576	3.8801	4.5003	2.8088
C4	2.6787	2.2217	1.3370		1.4059	2.3730	2.3089	2.2021	1.3671	3.2039	3.3771	3.2247	2.1248
C5	2.3601	2.6710	2.4407	1.4059		1.3921	1.3922	2.1235	2.2081	3.7478	2.1659	3.1668	3.1903
C6	1.3314	2.3086	2.8011	2.3730	1.3921		2.5513	3.5026	3.5033	3.2603	1.0798	4.5231	4.4292
N7	3.7092	4.0412	3.5939	2.3089	1.3922	2.5513		1.3164	2.2761	5.1181	2.9096	2.1111	3.2424
C8	4.4216	4.3570	3.5153	2.2021	2.1235	3.5026	1.3164		1.3936	5.3845	4.0892	1.0727	2.1667
N9	4.0231	3.5490	2.4385	1.3671	2.2081	3.5033	2.2761	1.3936		4.4647	4.3731	2.1619	1.0092
H10	2.0694	1.0774	2.0576	3.2039	3.7478	3.2603	5.1181	5.3845	4.4647		4.1340	6.4257	4.8575
H11	2.0713	3.2838	3.8801	3.3771	2.1659	1.0798	2.9096	4.0892	4.3731	4.1340		5.0125	5.3457
H12	5.4888	5.4127	4.5003	3.2247	3.1668	4.5231	2.1111	1.0727	2.1619	6.4257	5.0125		2.5856
H13	4.7866	4.0827	2.8088	2.1248	3.1903	4.4292	3.2424	2.1667	1.0092	4.8575	5.3457	2.5856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.460	N1	C2	H10	115.742
N1	C6	C5	120.102	N1	C6	H11	118.035
C2	N1	C6	118.143	C2	N3	C4	112.607
N3	C2	H10	116.798	N3	C4	C5	125.680
N3	C4	N9	128.777	C4	C5	C6	116.009
C4	C5	N7	111.211	C4	N9	C8	105.807
C4	N9	H13	126.138	C5	C4	N9	105.544
C5	C6	H11	121.863	C5	N7	C8	103.219
C6	C5	N7	132.780	N7	C8	N9	114.219
N7	C8	H12	123.855	C8	N9	H13	128.055
N9	C8	H12	121.925

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B1B95/3-21G

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	-0.536
2	C	0.184
3	N	-0.582
4	C	0.645
5	C	0.107
6	C	0.106
7	N	-0.554
8	C	0.286
9	N	-0.799
10	H	0.255
11	H	0.260
12	H	0.265
13	H	0.363

	x	y	z	Total
	2.126	3.094	0.000	3.754
CHELPG
AIM
ESP

	x	y	z
x	13.677	1.348	0.000
y	1.348	10.391	0.000
z	0.000	0.000	3.168

<r²>	255.717
(<r²>)^1/2	15.991

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)