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	hartrees
Energy at 0K	-411.809603
Energy at 298.15K	-411.817235
HF Energy	-411.809603
Nuclear repulsion energy	410.887560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3537	69.07
2	A'	3189	3143	0.82
3	A'	3125	3080	16.09
4	A'	3111	3066	17.85
5	A'	1596	1573	61.09
6	A'	1560	1538	64.61
7	A'	1465	1444	22.25
8	A'	1442	1421	1.90
9	A'	1389	1369	37.88
10	A'	1371	1351	18.13
11	A'	1330	1311	38.54
12	A'	1275	1257	54.78
13	A'	1253	1235	1.10
14	A'	1243	1225	53.42
15	A'	1172	1155	5.79
16	A'	1102	1087	5.84
17	A'	1043	1028	20.16
18	A'	929	916	0.81
19	A'	890	877	11.39
20	A'	792	781	10.25
21	A'	652	642	0.26
22	A'	562	554	2.72
23	A'	436	430	12.32
24	A"	938	925	0.10
25	A"	889	876	12.40
26	A"	822	810	9.93
27	A"	764	753	8.28
28	A"	646	636	3.41
29	A"	600	591	24.72
30	A"	494	487	87.31
31	A"	392	386	1.76
32	A"	229	225	0.29
33	A"	210	207	4.03

Atom	x (Å)	y (Å)
N1	-1.843	-1.243
C2	-2.128	0.074
N3	-1.267	1.106
C4	0.000	0.704
C5	0.449	-0.642
C6	-0.554	-1.611
N7	1.840	-0.693
C8	2.214	0.566
N9	1.154	1.461
H10	-3.185	0.334
H11	-0.330	-2.677
H12	3.241	0.911
H13	1.199	2.470

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3477	2.4194	2.6813	2.3703	1.3411	3.7240	4.4423	4.0367	2.0707	2.0850	5.5218	4.8009
C2	1.3477		1.3446	2.2194	2.6753	2.3063	4.0414	4.3699	3.5628	1.0883	3.2869	5.4339	4.1005
N3	2.4194	1.3446		1.3290	2.4500	2.8096	3.5900	3.5225	2.4461	2.0679	3.8980	4.5119	2.8181
C4	2.6813	2.2194	1.3290		1.4192	2.3805	2.3101	2.2184	1.3799	3.2063	3.3974	3.2476	2.1350
C5	2.3703	2.6753	2.4500	1.4192		1.3948	1.3912	2.1383	2.2180	3.7632	2.1794	3.1944	3.2014
C6	1.3411	2.3063	2.8096	2.3805	1.3948		2.5635	3.5212	3.5148	3.2723	1.0894	4.5563	4.4420
N7	3.7240	4.0414	3.5900	2.3101	1.3912	2.5635		1.3131	2.2609	5.1286	2.9402	2.1298	3.2275
C8	4.4423	4.3699	3.5225	2.2184	2.1383	3.5212	1.3131		1.3881	5.4040	4.1217	1.0834	2.1581
N9	4.0367	3.5628	2.4461	1.3799	2.2180	3.5148	2.2609	1.3881		4.4825	4.3964	2.1587	1.0101
H10	2.0707	1.0883	2.0679	3.2063	3.7632	3.2723	5.1286	5.4040	4.4825		4.1497	6.4517	4.8770
H11	2.0850	3.2869	3.8980	3.3974	2.1794	1.0894	2.9402	4.1217	4.3964	4.1497		5.0623	5.3700
H12	5.5218	5.4339	4.5119	3.2476	3.1944	4.5563	2.1298	1.0834	2.1587	6.4517	5.0623		2.5689
H13	4.8009	4.1005	2.8181	2.1350	3.2014	4.4420	3.2275	2.1581	1.0101	4.8770	5.3700	2.5689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.956	N1	C2	H10	116.028
N1	C6	C5	120.064	N1	C6	H11	117.775
C2	N1	C6	118.124	C2	N3	C4	112.220
N3	C2	H10	116.015	N3	C4	C5	126.089
N3	C4	N9	129.100	C4	C5	C6	115.546
C4	C5	N7	110.566	C4	N9	C8	106.542
C4	N9	H13	125.877	C5	C4	N9	104.812
C5	C6	H11	122.161	C5	N7	C8	104.461
C6	C5	N7	133.888	N7	C8	N9	113.619
N7	C8	H12	125.149	C8	N9	H13	127.581
N9	C8	H12	121.231

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B97D3/TZVP

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	-0.043
2	C	-0.069
3	N	-0.033
4	C	-0.164
5	C	0.053
6	C	-0.184
7	N	-0.029
8	C	-0.025
9	N	-0.060
10	H	0.101
11	H	0.093
12	H	0.115
13	H	0.245

	x	y	z	Total
	2.243	2.966	0.000	3.718
CHELPG
AIM
ESP

	x	y	z
x	16.488	1.415	0.000
y	1.415	12.843	0.000
z	0.000	0.000	6.234

<r²>	256.119
(<r²>)^1/2	16.004

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)