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	hartrees
Energy at 0K	-411.641805
Energy at 298.15K	-411.649782
HF Energy	-411.641805
Nuclear repulsion energy	409.738542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3549	90.25
2	A'	3321	3181	0.27
3	A'	3266	3128	13.25
4	A'	3242	3104	9.38
5	A'	1658	1588	59.76
6	A'	1615	1546	46.46
7	A'	1510	1446	39.24
8	A'	1481	1418	3.03
9	A'	1442	1381	18.73
10	A'	1422	1362	25.40
11	A'	1371	1313	53.69
12	A'	1323	1267	35.61
13	A'	1303	1248	3.61
14	A'	1280	1226	59.89
15	A'	1205	1154	3.39
16	A'	1126	1079	7.00
17	A'	1104	1057	16.03
18	A'	955	914	0.38
19	A'	905	867	11.73
20	A'	805	771	11.56
21	A'	665	637	0.34
22	A'	571	547	3.53
23	A'	443	425	15.11
24	A"	998	955	0.78
25	A"	949	909	19.11
26	A"	892	855	3.07
27	A"	818	783	18.90
28	A"	675	647	161.10
29	A"	668	640	21.69
30	A"	628	602	15.60
31	A"	434	416	0.56
32	A"	254	244	2.21
33	A"	234	224	3.48

Atom	x (Å)	y (Å)
N1	-1.819	-1.272
C2	-2.132	0.056
N3	-1.285	1.093
C4	0.000	0.707
C5	0.456	-0.629
C6	-0.528	-1.622
N7	1.850	-0.681
C8	2.201	0.592
N9	1.129	1.482
H10	-3.186	0.288
H11	-0.292	-2.679
H12	3.222	0.929
H13	1.160	2.488

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3640	2.4246	2.6880	2.3646	1.3378	3.7162	4.4310	4.0340	2.0738	2.0774	5.5009	4.7975
C2	1.3640		1.3389	2.2289	2.6770	2.3211	4.0490	4.3655	3.5586	1.0798	3.2967	5.4247	4.0930
N3	2.4246	1.3389		1.3420	2.4491	2.8191	3.6022	3.5219	2.4449	2.0649	3.9013	4.5104	2.8152
C4	2.6880	2.2289	1.3420		1.4115	2.3883	2.3125	2.2038	1.3691	3.2139	3.3988	3.2298	2.1259
C5	2.3646	2.6770	2.4491	1.4115		1.3986	1.3944	2.1291	2.2152	3.7561	2.1826	3.1745	3.1958
C6	1.3378	2.3211	2.8191	2.3883	1.3986		2.5573	3.5141	3.5186	3.2732	1.0833	4.5359	4.4439
N7	3.7162	4.0490	3.6022	2.3125	1.3944	2.5573		1.3204	2.2800	5.1284	2.9287	2.1157	3.2438
C8	4.4310	4.3655	3.5219	2.2038	2.1291	3.5141	1.3204		1.3935	5.3958	4.1123	1.0757	2.1637
N9	4.0340	3.5586	2.4449	1.3691	2.2152	3.5186	2.2800	1.3935		4.4773	4.3969	2.1653	1.0072
H10	2.0738	1.0798	2.0649	3.2139	3.7561	3.2732	5.1284	5.3958	4.4773		4.1453	6.4407	4.8718
H11	2.0774	3.2967	3.9013	3.3988	2.1826	1.0833	2.9287	4.1123	4.3969	4.1453		5.0365	5.3678
H12	5.5009	5.4247	4.5104	3.2298	3.1745	4.5359	2.1157	1.0757	2.1653	6.4407	5.0365		2.5856
H13	4.7975	4.0930	2.8152	2.1259	3.1958	4.4439	3.2438	2.1637	1.0072	4.8718	5.3678	2.5856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.544	N1	C2	H10	115.629
N1	C6	C5	119.551	N1	C6	H11	117.809
C2	N1	C6	118.427	C2	N3	C4	112.484
N3	C2	H10	116.827	N3	C4	C5	125.587
N3	C4	N9	128.795	C4	C5	C6	116.406
C4	C5	N7	111.005	C4	N9	C8	105.823
C4	N9	H13	126.252	C5	C4	N9	105.618
C5	C6	H11	122.640	C5	N7	C8	103.274
C6	C5	N7	132.589	N7	C8	N9	114.280
N7	C8	H12	123.694	C8	N9	H13	127.925
N9	C8	H12	122.026

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B3PW91/6-31G

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	-0.390
2	C	0.090
3	N	-0.357
4	C	0.430
5	C	0.086
6	C	0.045
7	N	-0.411
8	C	0.253
9	N	-0.739
10	H	0.199
11	H	0.207
12	H	0.218
13	H	0.368

	x	y	z	Total
	2.256	3.117	0.000	3.847
CHELPG
AIM
ESP

	x	y	z
x	14.551	1.343	0.000
y	1.343	11.269	0.000
z	0.000	0.000	3.869

<r²>	257.394
(<r²>)^1/2	16.044

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)