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	hartrees
Energy at 0K	-410.806952
Energy at 298.15K	-410.814817
HF Energy	-409.499904
Nuclear repulsion energy	410.037030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3547	105.22
2	A'	3274	3141	1.00
3	A'	3218	3087	17.64
4	A'	3208	3078	13.79
5	A'	1690	1622	67.75
6	A'	1660	1592	83.70
7	A'	1567	1503	28.50
8	A'	1514	1452	17.30
9	A'	1453	1394	78.48
10	A'	1434	1376	6.85
11	A'	1381	1325	60.37
12	A'	1329	1275	9.29
13	A'	1300	1247	4.19
14	A'	1246	1196	54.24
15	A'	1216	1167	4.71
16	A'	1139	1092	6.41
17	A'	1088	1044	13.47
18	A'	950	911	0.51
19	A'	919	881	14.53
20	A'	810	777	14.40
21	A'	660	633	0.41
22	A'	571	548	3.39
23	A'	442	424	12.36
24	A"	1011	970	0.13
25	A"	953	914	8.35
26	A"	899	863	7.25
27	A"	812	779	7.65
28	A"	665	638	5.68
29	A"	622	597	23.35
30	A"	490	470	85.91
31	A"	416	399	13.86
32	A"	246	236	0.11
33	A"	232	223	5.60

Atom	x (Å)	y (Å)
N1	-1.827	-1.268
C2	-2.109	0.065
N3	-1.279	1.110
C4	0.000	0.707
C5	0.457	-0.625
C6	-0.542	-1.617
N7	1.849	-0.695
C8	2.189	0.573
N9	1.131	1.476
H10	-3.175	0.306
H11	-0.310	-2.688
H12	3.224	0.914
H13	1.174	2.488

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3618	2.4397	2.6906	2.3728	1.3323	3.7210	4.4184	4.0341	2.0718	2.0782	5.5025	4.8074
C2	1.3618		1.3343	2.2045	2.6567	2.2986	4.0302	4.3281	3.5332	1.0933	3.2881	5.4000	4.0799
N3	2.4397	1.3343		1.3407	2.4541	2.8243	3.6111	3.5096	2.4371	2.0596	3.9190	4.5072	2.8132
C4	2.6906	2.2045	1.3407		1.4087	2.3863	2.3205	2.1935	1.3669	3.2005	3.4092	3.2307	2.1327
C5	2.3728	2.6567	2.4541	1.4087		1.4070	1.3942	2.1066	2.2062	3.7494	2.2005	3.1666	3.1949
C6	1.3323	2.2986	2.8243	2.3863	1.4070		2.5625	3.5004	3.5154	3.2606	1.0958	4.5371	4.4488
N7	3.7210	4.0302	3.6111	2.3205	1.3942	2.5625		1.3123	2.2860	5.1230	2.9386	2.1161	3.2537
C8	4.4184	4.3281	3.5096	2.1935	2.1066	3.5004	1.3123		1.3914	5.3713	4.1085	1.0895	2.1681
N9	4.0341	3.5332	2.4371	1.3669	2.2062	3.5154	2.2860	1.3914		4.4618	4.4055	2.1674	1.0135
H10	2.0718	1.0933	2.0596	3.2005	3.7494	3.2606	5.1230	5.3713	4.4618		4.1437	6.4281	4.8655
H11	2.0782	3.2881	3.9190	3.4092	2.2005	1.0958	2.9386	4.1085	4.4055	4.1437		5.0462	5.3844
H12	5.5025	5.4000	4.5072	3.2307	3.1666	4.5371	2.1161	1.0895	2.1674	6.4281	5.0462		2.5851
H13	4.8074	4.0799	2.8132	2.1327	3.1949	4.4488	3.2537	2.1681	1.0135	4.8655	5.3844	2.5851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.617	N1	C2	H10	114.661
N1	C6	C5	120.010	N1	C6	H11	117.388
C2	N1	C6	117.116	C2	N3	C4	110.992
N3	C2	H10	115.722	N3	C4	C5	126.388
N3	C4	N9	128.336	C4	C5	C6	115.878
C4	C5	N7	111.770	C4	N9	C8	105.354
C4	N9	H13	126.622	C5	C4	N9	105.277
C5	C6	H11	122.602	C5	N7	C8	102.177
C6	C5	N7	132.353	N7	C8	N9	115.422
N7	C8	H12	123.281	C8	N9	H13	128.024
N9	C8	H12	121.297

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: QCISD/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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All results from a given calculation for C5H4N4 (purine)

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)