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	hartrees
Energy at 0K	-409.489765
Energy at 298.15K	-409.497864
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	3476	109.54
2	A'	3319	3169	0.20
3	A'	3258	3111	14.59
4	A'	3237	3091	8.87
5	A'	1639	1565	57.59
6	A'	1591	1519	39.22
7	A'	1489	1422	36.41
8	A'	1471	1405	3.55
9	A'	1433	1369	17.85
10	A'	1403	1339	18.92
11	A'	1371	1310	38.82
12	A'	1303	1244	50.64
13	A'	1289	1231	25.84
14	A'	1239	1183	45.22
15	A'	1195	1141	7.15
16	A'	1122	1072	5.12
17	A'	1085	1036	17.41
18	A'	949	907	0.62
19	A'	902	861	11.84
20	A'	801	765	12.03
21	A'	671	641	0.62
22	A'	575	549	3.83
23	A'	443	423	14.63
24	A"	1047	1000	2.61
25	A"	993	948	14.30
26	A"	928	886	0.03
27	A"	896	856	32.59
28	A"	699	668	165.46
29	A"	683	652	0.67
30	A"	643	614	24.80
31	A"	460	439	2.37
32	A"	267	255	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)