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	hartrees
Energy at 0K	-411.936565
Energy at 298.15K	-411.944538
HF Energy	-411.936565
Nuclear repulsion energy	414.382992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3509	115.41
2	A'	3251	3105	0.18
3	A'	3215	3071	11.84
4	A'	3193	3050	8.82
5	A'	1689	1613	78.16
6	A'	1658	1583	92.79
7	A'	1559	1489	32.28
8	A'	1511	1444	1.81
9	A'	1452	1386	83.10
10	A'	1425	1361	24.24
11	A'	1385	1323	57.65
12	A'	1329	1269	19.96
13	A'	1306	1247	0.60
14	A'	1270	1213	48.12
15	A'	1215	1161	7.61
16	A'	1154	1102	7.26
17	A'	1086	1038	16.14
18	A'	954	911	1.04
19	A'	918	877	12.59
20	A'	818	781	15.84
21	A'	665	635	0.37
22	A'	573	547	3.71
23	A'	446	426	12.73
24	A"	1030	984	0.19
25	A"	976	932	10.10
26	A"	921	879	5.47
27	A"	835	798	10.34
28	A"	674	644	10.14
29	A"	632	603	16.08
30	A"	531	507	93.64
31	A"	428	409	5.85
32	A"	253	242	0.67
33	A"	233	222	5.64

Atom	x (Å)	y (Å)
N1	-1.807	-1.249
C2	-2.096	0.067
N3	-1.267	1.093
C4	0.000	0.698
C5	0.448	-0.622
C6	-0.537	-1.602
N7	1.827	-0.683
C8	2.176	0.567
N9	1.125	1.459
H10	-3.150	0.305
H11	-0.311	-2.661
H12	3.200	0.898
H13	1.168	2.463

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3472	2.4027	2.6559	2.3399	1.3177	3.6771	4.3768	3.9906	2.0540	2.0570	5.4475	4.7568
C2	1.3472		1.3189	2.1889	2.6354	2.2838	3.9936	4.3009	3.5086	1.0804	3.2600	5.3609	4.0492
N3	2.4027	1.3189		1.3266	2.4248	2.7917	3.5665	3.4824	2.4192	2.0411	3.8732	4.4712	2.7941
C4	2.6559	2.1889	1.3266		1.3941	2.3620	2.2898	2.1798	1.3580	3.1741	3.3733	3.2065	2.1167
C5	2.3399	2.6354	2.4248	1.3941		1.3894	1.3802	2.0976	2.1886	3.7152	2.1754	3.1442	3.1683
C6	1.3177	2.2838	2.7917	2.3620	1.3894		2.5363	3.4734	3.4832	3.2348	1.0827	4.4963	4.4085
N7	3.6771	3.9936	3.5665	2.2898	1.3802	2.5363		1.2974	2.2539	5.0735	2.9125	2.0939	3.2140
C8	4.3768	4.3009	3.4824	2.1798	2.0976	3.4734	1.2974		1.3788	5.3320	4.0746	1.0765	2.1474
N9	3.9906	3.5086	2.4192	1.3580	2.1886	3.4832	2.2539	1.3788		4.4274	4.3630	2.1502	1.0050
H10	2.0540	1.0804	2.0411	3.1741	3.7152	3.2348	5.0735	5.3320	4.4274		4.1057	6.3776	4.8271
H11	2.0570	3.2600	3.8732	3.3733	2.1754	1.0827	2.9125	4.0746	4.3630	4.1057		4.9992	5.3333
H12	5.4475	5.3609	4.4712	3.2065	3.1442	4.4963	2.0939	1.0765	2.1502	6.3776	4.9992		2.5652
H13	4.7568	4.0492	2.7941	2.1167	3.1683	4.4085	3.2140	2.1474	1.0050	4.8271	5.3333	2.5652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.639	N1	C2	H10	115.143
N1	C6	C5	119.592	N1	C6	H11	117.615
C2	N1	C6	117.957	C2	N3	C4	111.660
N3	C2	H10	116.219	N3	C4	C5	126.037
N3	C4	N9	128.615	C4	C5	C6	116.116
C4	C5	N7	111.251	C4	N9	C8	105.589
C4	N9	H13	126.568	C5	C4	N9	105.348
C5	C6	H11	122.794	C5	N7	C8	103.100
C6	C5	N7	132.633	N7	C8	N9	114.712
N7	C8	H12	123.510	C8	N9	H13	127.844
N9	C8	H12	121.778

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: M06-2X/cc-pVTZ

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	-0.230
2	C	0.055
3	N	-0.227
4	C	0.148
5	C	0.024
6	C	-0.052
7	N	-0.249
8	C	0.048
9	N	-0.176
10	H	0.134
11	H	0.148
12	H	0.151
13	H	0.225

	x	y	z	Total
	2.179	2.909	0.000	3.635
CHELPG
AIM
ESP

	x	y	z
x	15.400	1.350	0.000
y	1.350	12.193	0.000
z	0.000	0.000	5.971

<r²>	252.156
(<r²>)^1/2	15.879

All results from a given calculation for C5H4N4 (purine)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)