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	hartrees
Energy at 0K	-411.638361
Energy at 298.15K	-411.646426
HF Energy	-411.638361
Nuclear repulsion energy	410.413501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3718	121.71
2	A'	3331	3331	0.13
3	A'	3293	3293	8.38
4	A'	3265	3265	4.46
5	A'	1690	1690	67.30
6	A'	1645	1645	52.65
7	A'	1538	1538	45.72
8	A'	1504	1504	2.46
9	A'	1458	1458	35.29
10	A'	1433	1433	26.49
11	A'	1384	1384	71.91
12	A'	1335	1335	23.29
13	A'	1312	1312	5.09
14	A'	1274	1274	59.44
15	A'	1219	1219	3.30
16	A'	1142	1142	8.46
17	A'	1110	1110	17.45
18	A'	965	965	0.16
19	A'	917	917	11.80
20	A'	816	816	12.84
21	A'	672	672	0.34
22	A'	576	576	3.58
23	A'	446	446	15.85
24	A"	1025	1025	0.57
25	A"	973	973	17.87
26	A"	922	922	1.82
27	A"	834	834	21.76
28	A"	683	683	162.47
29	A"	674	674	15.03
30	A"	637	637	33.93
31	A"	447	447	0.82
32	A"	264	264	2.86
33	A"	237	237	3.58

Atom	x (Å)	y (Å)
N1	-1.814	-1.270
C2	-2.131	0.055
N3	-1.285	1.087
C4	0.000	0.704
C5	0.455	-0.626
C6	-0.526	-1.620
N7	1.848	-0.675
C8	2.199	0.593
N9	1.126	1.479
H10	-3.184	0.285
H11	-0.289	-2.675
H12	3.219	0.929
H13	1.156	2.486

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3624	2.4156	2.6812	2.3590	1.3346	3.7101	4.4242	4.0254	2.0728	2.0737	5.4927	4.7882
C2	1.3624		1.3345	2.2280	2.6747	2.3198	4.0455	4.3633	3.5553	1.0779	3.2935	5.4213	4.0883
N3	2.4156	1.3345		1.3410	2.4420	2.8112	3.5943	3.5188	2.4432	2.0614	3.8916	4.5069	2.8135
C4	2.6812	2.2280	1.3410		1.4059	2.3829	2.3055	2.2015	1.3671	3.2118	3.3915	3.2268	2.1237
C5	2.3590	2.6747	2.4420	1.4059		1.3968	1.3935	2.1274	2.2095	3.7519	2.1799	3.1714	3.1897
C6	1.3346	2.3198	2.8112	2.3829	1.3968		2.5554	3.5103	3.5121	3.2704	1.0814	4.5306	4.4370
N7	3.7101	4.0455	3.5943	2.3055	1.3935	2.5554		1.3152	2.2713	5.1229	2.9270	2.1102	3.2353
C8	4.4242	4.3633	3.5188	2.2015	2.1274	3.5103	1.3152		1.3912	5.3919	4.1070	1.0743	2.1612
N9	4.0254	3.5553	2.4432	1.3671	2.2095	3.5121	2.2713	1.3912		4.4729	4.3885	2.1636	1.0072
H10	2.0728	1.0779	2.0614	3.2118	3.7519	3.2704	5.1229	5.3919	4.4729		4.1409	6.4356	4.8662
H11	2.0737	3.2935	3.8916	3.3915	2.1799	1.0814	2.9270	4.1070	4.3885	4.1409		5.0296	5.3592
H12	5.4927	5.4213	4.5069	3.2268	3.1714	4.5306	2.1102	1.0743	2.1636	6.4356	5.0296		2.5843
H13	4.7882	4.0883	2.8135	2.1237	3.1897	4.4370	3.2353	2.1612	1.0072	4.8662	5.3592	2.5843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.191	N1	C2	H10	115.798
N1	C6	C5	119.439	N1	C6	H11	117.880
C2	N1	C6	118.661	C2	N3	C4	112.764
N3	C2	H10	117.011	N3	C4	C5	125.474
N3	C4	N9	128.888	C4	C5	C6	116.471
C4	C5	N7	110.890	C4	N9	C8	105.903
C4	N9	H13	126.207	C5	C4	N9	105.638
C5	C6	H11	122.681	C5	N7	C8	103.474
C6	C5	N7	132.639	N7	C8	N9	114.096
N7	C8	H12	123.732	C8	N9	H13	127.890
N9	C8	H12	122.172

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: M06-2X/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	-0.387
2	C	0.095
3	N	-0.332
4	C	0.385
5	C	0.062
6	C	0.049
7	N	-0.387
8	C	0.257
9	N	-0.746
10	H	0.200
11	H	0.208
12	H	0.221
13	H	0.376

	x	y	z	Total
	2.228	3.102	0.000	3.819
CHELPG
AIM
ESP

	x	y	z
x	14.096	1.290	0.000
y	1.290	11.071	0.000
z	0.000	0.000	3.794

<r²>	257.024
(<r²>)^1/2	16.032

All results from a given calculation for C5H4N4 (purine)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)