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	hartrees
Energy at 0K	-411.883232
Energy at 298.15K	-411.891182
HF Energy	-411.883232
Nuclear repulsion energy	413.790665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3696	99.96
2	A'	3266	3266	0.57
3	A'	3231	3231	15.53
4	A'	3206	3206	10.77
5	A'	1699	1699	76.89
6	A'	1663	1663	93.09
7	A'	1567	1567	33.44
8	A'	1517	1517	2.29
9	A'	1457	1457	79.78
10	A'	1439	1439	30.85
11	A'	1390	1390	62.52
12	A'	1332	1332	17.00
13	A'	1313	1313	0.32
14	A'	1276	1276	50.23
15	A'	1220	1220	6.69
16	A'	1155	1155	7.27
17	A'	1094	1094	17.63
18	A'	957	957	1.05
19	A'	923	923	12.33
20	A'	819	819	14.89
21	A'	667	667	0.26
22	A'	574	574	3.67
23	A'	446	446	13.52
24	A"	1022	1022	0.23
25	A"	967	967	12.21
26	A"	905	905	5.94
27	A"	830	830	11.61
28	A"	673	673	7.70
29	A"	632	632	23.21
30	A"	547	547	114.00
31	A"	428	428	5.56
32	A"	254	254	0.47
33	A"	232	232	6.07

Atom	x (Å)	y (Å)
N1	-1.811	-1.249
C2	-2.097	0.069
N3	-1.267	1.097
C4	0.000	0.700
C5	0.450	-0.623
C6	-0.540	-1.603
N7	1.829	-0.687
C8	2.178	0.564
N9	1.127	1.460
H10	-3.152	0.309
H11	-0.315	-2.664
H12	3.204	0.894
H13	1.170	2.466

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3488	2.4075	2.6604	2.3456	1.3192	3.6829	4.3811	3.9957	2.0559	2.0591	5.4537	4.7623
C2	1.3488		1.3206	2.1900	2.6393	2.2850	3.9983	4.3035	3.5110	1.0821	3.2629	5.3653	4.0515
N3	2.4075	1.3206		1.3278	2.4300	2.7957	3.5732	3.4862	2.4215	2.0429	3.8792	4.4763	2.7952
C4	2.6604	2.1900	1.3278		1.3975	2.3656	2.2956	2.1822	1.3589	3.1765	3.3790	3.2102	2.1176
C5	2.3456	2.6393	2.4300	1.3975		1.3929	1.3807	2.0962	2.1898	3.7207	2.1797	3.1445	3.1711
C6	1.3192	2.2850	2.7957	2.3656	1.3929		2.5399	3.4757	3.4868	3.2373	1.0846	4.5004	4.4130
N7	3.6829	3.9983	3.5732	2.2956	1.3807	2.5399		1.2983	2.2585	5.0800	2.9164	2.0953	3.2205
C8	4.3811	4.3035	3.4862	2.1822	2.0962	3.4757	1.2983		1.3812	5.3363	4.0782	1.0783	2.1525
N9	3.9957	3.5110	2.4215	1.3589	2.1898	3.4868	2.2585	1.3812		4.4312	4.3684	2.1532	1.0066
H10	2.0559	1.0821	2.0429	3.1765	3.7207	3.2373	5.0800	5.3363	4.4312		4.1096	6.3836	4.8302
H11	2.0591	3.2629	3.8792	3.3790	2.1797	1.0846	2.9164	4.0782	4.3684	4.1096		5.0044	5.3399
H12	5.4537	5.3653	4.4763	3.2102	3.1445	4.5004	2.0953	1.0783	2.1532	6.3836	5.0044		2.5709
H13	4.7623	4.0515	2.7952	2.1176	3.1711	4.4130	3.2205	2.1525	1.0066	4.8302	5.3399	2.5709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.810	N1	C2	H10	115.057
N1	C6	C5	119.710	N1	C6	H11	117.539
C2	N1	C6	117.828	C2	N3	C4	111.568
N3	C2	H10	116.133	N3	C4	C5	126.139
N3	C4	N9	128.660	C4	C5	C6	115.944
C4	C5	N7	111.436	C4	N9	C8	105.574
C4	N9	H13	126.423	C5	C4	N9	105.201
C5	C6	H11	122.751	C5	N7	C8	102.928
C6	C5	N7	132.619	N7	C8	N9	114.862
N7	C8	H12	123.422	C8	N9	H13	128.004
N9	C8	H12	121.716

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	-0.348
2	C	0.033
3	N	-0.348
4	C	0.467
5	C	-0.070
6	C	0.031
7	N	-0.354
8	C	0.120
9	N	-0.650
10	H	0.233
11	H	0.252
12	H	0.251
13	H	0.385

	x	y	z	Total
	2.202	2.980	0.000	3.706
CHELPG
AIM
ESP

	x	y	z
x	14.613	1.327	0.000
y	1.327	11.514	0.000
z	0.000	0.000	4.986

<r²>	252.748
(<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)