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	hartrees
Energy at 0K	-411.889793
Energy at 298.15K	-411.897765
HF Energy	-411.889793
Nuclear repulsion energy	413.777760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3688	122.64
2	A'	3254	3254	0.12
3	A'	3216	3216	11.28
4	A'	3195	3195	7.89
5	A'	1696	1696	74.97
6	A'	1661	1661	92.37
7	A'	1563	1563	32.98
8	A'	1514	1514	2.38
9	A'	1454	1454	85.88
10	A'	1430	1430	26.53
11	A'	1387	1387	59.66
12	A'	1328	1328	15.18
13	A'	1309	1309	0.21
14	A'	1274	1274	50.64
15	A'	1217	1217	7.36
16	A'	1154	1154	7.49
17	A'	1088	1088	17.21
18	A'	956	956	1.05
19	A'	922	922	12.45
20	A'	819	819	15.07
21	A'	667	667	0.29
22	A'	574	574	3.65
23	A'	446	446	13.44
24	A"	1023	1023	0.20
25	A"	969	969	12.20
26	A"	915	915	6.19
27	A"	830	830	11.16
28	A"	673	673	8.93
29	A"	631	631	21.19
30	A"	546	546	103.13
31	A"	427	427	4.89
32	A"	253	253	0.58
33	A"	233	233	5.76

Atom	x (Å)	y (Å)
N1	-1.810	-1.249
C2	-2.098	0.069
N3	-1.267	1.097
C4	0.000	0.700
C5	0.450	-0.623
C6	-0.539	-1.604
N7	1.829	-0.686
C8	2.178	0.564
N9	1.127	1.460
H10	-3.153	0.309
H11	-0.313	-2.664
H12	3.205	0.894
H13	1.170	2.466

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3491	2.4073	2.6600	2.3449	1.3195	3.6823	4.3812	3.9953	2.0564	2.0602	5.4536	4.7623
C2	1.3491		1.3208	2.1904	2.6396	2.2863	3.9986	4.3045	3.5114	1.0820	3.2645	5.3660	4.0522
N3	2.4073	1.3208		1.3277	2.4297	2.7965	3.5727	3.4864	2.4213	2.0434	3.8797	4.4764	2.7955
C4	2.6600	2.1904	1.3277		1.3974	2.3662	2.2951	2.1825	1.3589	3.1770	3.3789	3.2105	2.1181
C5	2.3449	2.6396	2.4297	1.3974		1.3928	1.3807	2.0971	2.1901	3.7209	2.1791	3.1452	3.1717
C6	1.3195	2.2863	2.7965	2.3662	1.3928		2.5397	3.4764	3.4873	3.2385	1.0843	4.5008	4.4140
N7	3.6823	3.9986	3.5727	2.2951	1.3807	2.5397		1.2985	2.2582	5.0801	2.9154	2.0956	3.2205
C8	4.3812	4.3045	3.4864	2.1825	2.0971	3.4764	1.2985		1.3813	5.3372	4.0779	1.0781	2.1526
N9	3.9953	3.5114	2.4213	1.3589	2.1901	3.4873	2.2582	1.3813		4.4315	4.3681	2.1535	1.0070
H10	2.0564	1.0820	2.0434	3.1770	3.7209	3.2385	5.0801	5.3372	4.4315		4.1113	6.3843	4.8309
H11	2.0602	3.2645	3.8797	3.3789	2.1791	1.0843	2.9154	4.0779	4.3681	4.1113		5.0038	5.3401
H12	5.4536	5.3660	4.4764	3.2105	3.1452	4.5008	2.0956	1.0781	2.1535	6.3843	5.0038		2.5710
H13	4.7623	4.0522	2.7955	2.1181	3.1717	4.4140	3.2205	2.1526	1.0070	4.8309	5.3401	2.5710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.742	N1	C2	H10	115.089
N1	C6	C5	119.636	N1	C6	H11	117.645
C2	N1	C6	117.904	C2	N3	C4	111.593
N3	C2	H10	116.169	N3	C4	C5	126.131
N3	C4	N9	128.646	C4	C5	C6	115.994
C4	C5	N7	111.402	C4	N9	C8	105.588
C4	N9	H13	126.447	C5	C4	N9	105.223
C5	C6	H11	122.719	C5	N7	C8	102.977
C6	C5	N7	132.605	N7	C8	N9	114.810
N7	C8	H12	123.445	C8	N9	H13	127.965
N9	C8	H12	121.745

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: M06-2X/6-311G**

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	-0.356
2	C	0.137
3	N	-0.352
4	C	0.424
5	C	-0.110
6	C	0.163
7	N	-0.357
8	C	0.215
9	N	-0.481
10	H	0.143
11	H	0.155
12	H	0.150
13	H	0.270

	x	y	z	Total
	2.191	2.945	0.000	3.671
CHELPG
AIM
ESP

	x	y	z
x	14.673	1.339	0.000
y	1.339	11.572	0.000
z	0.000	0.000	5.063

<r²>	252.749
(<r²>)^1/2	15.898

All results from a given calculation for C5H4N4 (purine)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)