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	hartrees
Energy at 0K	-411.926907
Energy at 298.15K	-411.934826
HF Energy	-411.926907
Nuclear repulsion energy	414.188529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3526	87.83
2	A'	3237	3113	0.41
3	A'	3175	3054	13.47
4	A'	3164	3043	14.45
5	A'	1661	1598	64.89
6	A'	1627	1565	80.21
7	A'	1532	1474	25.47
8	A'	1492	1434	2.16
9	A'	1436	1381	55.90
10	A'	1419	1364	26.75
11	A'	1372	1320	56.44
12	A'	1319	1268	18.51
13	A'	1307	1257	13.51
14	A'	1284	1234	35.93
15	A'	1209	1162	6.94
16	A'	1141	1098	6.55
17	A'	1086	1045	14.94
18	A'	947	911	1.42
19	A'	912	877	12.40
20	A'	811	780	14.31
21	A'	660	635	0.43
22	A'	569	547	3.79
23	A'	446	429	12.20
24	A"	1002	964	0.31
25	A"	951	914	9.85
26	A"	890	856	5.82
27	A"	824	792	10.13
28	A"	669	643	6.72
29	A"	626	602	21.68
30	A"	540	520	86.33
31	A"	419	403	3.21
32	A"	246	236	0.75
33	A"	232	223	4.61

Atom	x (Å)	y (Å)
N1	-1.808	-1.250
C2	-2.096	0.066
N3	-1.266	1.095
C4	0.000	0.700
C5	0.449	-0.624
C6	-0.537	-1.604
N7	1.827	-0.685
C8	2.176	0.569
N9	1.125	1.461
H10	-3.151	0.305
H11	-0.311	-2.665
H12	3.202	0.900
H13	1.168	2.465

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3473	2.4072	2.6596	2.3426	1.3198	3.6787	4.3801	3.9944	2.0547	2.0596	5.4523	4.7608
C2	1.3473		1.3217	2.1896	2.6366	2.2845	3.9937	4.3015	3.5098	1.0822	3.2621	5.3631	4.0510
N3	2.4072	1.3217		1.3266	2.4283	2.7958	3.5687	3.4826	2.4190	2.0440	3.8791	4.4726	2.7938
C4	2.6596	2.1896	1.3266		1.3978	2.3655	2.2923	2.1802	1.3582	3.1761	3.3789	3.2083	2.1168
C5	2.3426	2.6366	2.4283	1.3978		1.3900	1.3791	2.0990	2.1919	3.7181	2.1777	3.1467	3.1715
C6	1.3198	2.2845	2.7958	2.3655	1.3900		2.5358	3.4757	3.4865	3.2370	1.0845	4.4998	4.4118
N7	3.6787	3.9937	3.5687	2.2923	1.3791	2.5358		1.3015	2.2581	5.0755	2.9136	2.0986	3.2181
C8	4.3801	4.3015	3.4826	2.1802	2.0990	3.4757	1.3015		1.3793	5.3342	4.0793	1.0780	2.1476
N9	3.9944	3.5098	2.4190	1.3582	2.1919	3.4865	2.2581	1.3793		4.4298	4.3686	2.1517	1.0047
H10	2.0547	1.0822	2.0440	3.1761	3.7181	3.2370	5.0755	5.3342	4.4298		4.1090	6.3812	4.8299
H11	2.0596	3.2621	3.8791	3.3789	2.1777	1.0845	2.9136	4.0793	4.3686	4.1090		5.0049	5.3387
H12	5.4523	5.3631	4.4726	3.2083	3.1467	4.4998	2.0986	1.0780	2.1517	6.3812	5.0049		2.5660
H13	4.7608	4.0510	2.7938	2.1168	3.1715	4.4118	3.2181	2.1476	1.0047	4.8299	5.3387	2.5660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.812	N1	C2	H10	115.058
N1	C6	C5	119.626	N1	C6	H11	117.551
C2	N1	C6	117.858	C2	N3	C4	111.541
N3	C2	H10	116.131	N3	C4	C5	126.062
N3	C4	N9	128.577	C4	C5	C6	116.102
C4	C5	N7	111.276	C4	N9	C8	105.578
C4	N9	H13	126.586	C5	C4	N9	105.361
C5	C6	H11	122.822	C5	N7	C8	103.039
C6	C5	N7	132.622	N7	C8	N9	114.746
N7	C8	H12	123.490	C8	N9	H13	127.835
N9	C8	H12	121.765

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B3PW91/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	-0.200
2	C	0.053
3	N	-0.212
4	C	0.133
5	C	0.015
6	C	-0.057
7	N	-0.217
8	C	0.030
9	N	-0.065
10	H	0.110
11	H	0.126
12	H	0.125
13	H	0.159

	x	y	z	Total
	2.199	2.944	0.000	3.675
CHELPG
AIM
ESP

	x	y	z
x	15.784	1.394	0.000
y	1.394	12.338	0.000
z	0.000	0.000	5.957

<r²>	252.091
(<r²>)^1/2	15.877

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)