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	hartrees
Energy at 0K	-411.554014
Energy at 298.15K	-411.561952
HF Energy	-411.554014
Nuclear repulsion energy	413.001609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3534	98.64
2	A'	3266	3141	0.22
3	A'	3200	3078	14.12
4	A'	3191	3069	14.73
5	A'	1693	1629	60.73
6	A'	1656	1593	79.91
7	A'	1555	1496	27.80
8	A'	1509	1452	3.84
9	A'	1454	1399	72.14
10	A'	1429	1375	17.83
11	A'	1385	1333	60.93
12	A'	1341	1290	20.15
13	A'	1322	1271	6.54
14	A'	1290	1241	22.60
15	A'	1214	1168	9.22
16	A'	1150	1106	6.23
17	A'	1091	1049	12.81
18	A'	952	916	1.82
19	A'	919	884	11.93
20	A'	818	787	14.77
21	A'	662	637	0.51
22	A'	573	551	4.13
23	A'	447	430	12.26
24	A"	1001	963	0.34
25	A"	948	912	8.65
26	A"	887	853	5.56
27	A"	829	797	9.19
28	A"	671	645	5.56
29	A"	629	605	23.61
30	A"	541	521	86.17
31	A"	421	405	3.98
32	A"	249	239	0.46
33	A"	235	226	4.95

Atom	x (Å)	y (Å)
N1	-1.813	-1.254
C2	-2.096	0.066
N3	-1.267	1.101
C4	0.000	0.703
C5	0.453	-0.625
C6	-0.538	-1.607
N7	1.831	-0.689
C8	2.176	0.569
N9	1.125	1.464
H10	-3.160	0.308
H11	-0.311	-2.676
H12	3.209	0.905
H13	1.168	2.474

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3499	2.4166	2.6673	2.3520	1.3230	3.6877	4.3858	4.0019	2.0619	2.0688	5.4667	4.7732
C2	1.3499		1.3254	2.1906	2.6413	2.2863	3.9992	4.3016	3.5108	1.0909	3.2722	5.3713	4.0562
N3	2.4166	1.3254		1.3283	2.4366	2.8039	3.5781	3.4841	2.4192	2.0521	3.8958	4.4809	2.7961
C4	2.6673	2.1906	1.3283		1.4027	2.3715	2.3000	2.1802	1.3579	3.1846	3.3930	3.2157	2.1218
C5	2.3520	2.6413	2.4366	1.4027		1.3954	1.3794	2.0960	2.1940	3.7316	2.1890	3.1522	3.1802
C6	1.3230	2.2863	2.8039	2.3715	1.3954		2.5408	3.4787	3.4921	3.2465	1.0930	4.5114	4.4232
N7	3.6877	3.9992	3.5781	2.3000	1.3794	2.5408		1.3045	2.2661	5.0896	2.9217	2.1073	3.2318
C8	4.3858	4.3016	3.4841	2.1802	2.0960	3.4787	1.3045		1.3809	5.3425	4.0884	1.0866	2.1551
N9	4.0019	3.5108	2.4192	1.3579	2.1940	3.4921	2.2661	1.3809		4.4378	4.3818	2.1585	1.0109
H10	2.0619	1.0909	2.0521	3.1846	3.7316	3.2465	5.0896	5.3425	4.4378		4.1254	6.3973	4.8401
H11	2.0688	3.2722	3.8958	3.3930	2.1890	1.0930	2.9217	4.0884	4.3818	4.1254		5.0215	5.3582
H12	5.4667	5.3713	4.4809	3.2157	3.1522	4.5114	2.1073	1.0866	2.1585	6.3973	5.0215		2.5745
H13	4.7732	4.0562	2.7961	2.1218	3.1802	4.4232	3.2318	2.1551	1.0109	4.8401	5.3582	2.5745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.193	N1	C2	H10	114.878
N1	C6	C5	119.782	N1	C6	H11	117.482
C2	N1	C6	117.586	C2	N3	C4	111.278
N3	C2	H10	115.930	N3	C4	C5	126.279
N3	C4	N9	128.473	C4	C5	C6	115.882
C4	C5	N7	111.522	C4	N9	C8	105.501
C4	N9	H13	126.579	C5	C4	N9	105.248
C5	C6	H11	122.736	C5	N7	C8	102.661
C6	C5	N7	132.595	N7	C8	N9	115.068
N7	C8	H12	123.346	C8	N9	H13	127.921
N9	C8	H12	121.586

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.236
2	C	0.136
3	N	-0.248
4	C	0.243
5	C	-0.029
6	C	0.140
7	N	-0.249
8	C	0.160
9	N	-0.153
10	H	0.037
11	H	0.037
12	H	0.045
13	H	0.116

	x	y	z	Total
	2.179	2.976	0.000	3.689
CHELPG
AIM
ESP

	x	y	z
x	14.930	1.421	0.000
y	1.421	11.514	0.000
z	0.000	0.000	4.646

<r²>	253.048
(<r²>)^1/2	15.907

All results from a given calculation for C5H4N4 (purine)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)