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	hartrees
Energy at 0K	-411.088391
Energy at 298.15K	-411.095312
HF Energy	-409.584750
Nuclear repulsion energy	412.888413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3497	116.39
2	A'	3293	3137	0.28
3	A'	3241	3088	10.97
4	A'	3222	3070	8.11
5	A'	1654	1576	45.86
6	A'	1622	1545	35.28
7	A'	1511	1439	27.56
8	A'	1499	1428	9.36
9	A'	1450	1381	76.10
10	A'	1431	1364	8.93
11	A'	1387	1321	59.76
12	A'	1346	1283	37.75
13	A'	1333	1270	18.94
14	A'	1291	1229	33.04
15	A'	1214	1157	3.57
16	A'	1129	1075	9.06
17	A'	1105	1053	8.92
18	A'	950	905	0.09
19	A'	923	879	11.03
20	A'	807	769	9.78
21	A'	662	630	0.43
22	A'	572	545	2.98
23	A'	445	424	14.39
24	A"	867	826	0.20
25	A"	813	774	9.02
26	A"	799	761	28.90
27	A"	636	606	1.10
28	A"	622	593	9.32
29	A"	483	460	40.95
30	A"	342	326	9.35
31	A"	262	249	64.04
32	A"	173	164	1.22
33	A"	76	72	0.47

Atom	x (Å)	y (Å)
N1	-1.809	-1.262
C2	-2.102	0.063
N3	-1.272	1.100
C4	0.000	0.704
C5	0.453	-0.624
C6	-0.530	-1.611
N7	1.831	-0.691
C8	2.175	0.578
N9	1.124	1.470
H10	-3.155	0.297
H11	-0.300	-2.669
H12	3.198	0.913
H13	1.165	2.478

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3562	2.4219	2.6711	2.3504	1.3256	3.6851	4.3886	4.0082	2.0598	2.0633	5.4589	4.7779
C2	1.3562		1.3282	2.1973	2.6456	2.2958	4.0048	4.3080	3.5193	1.0795	3.2721	5.3674	4.0624
N3	2.4219	1.3282		1.3326	2.4393	2.8107	3.5833	3.4870	2.4245	2.0472	3.8921	4.4740	2.7995
C4	2.6711	2.1973	1.3326		1.4030	2.3746	2.3019	2.1790	1.3605	3.1815	3.3857	3.2047	2.1225
C5	2.3504	2.6456	2.4393	1.4030		1.3933	1.3799	2.1002	2.1994	3.7244	2.1790	3.1460	3.1828
C6	1.3256	2.2958	2.8107	2.3746	1.3933		2.5348	3.4802	3.4974	3.2454	1.0825	4.5024	4.4265
N7	3.6851	4.0048	3.5833	2.3019	1.3799	2.5348		1.3144	2.2742	5.0839	2.9080	2.1071	3.2383
C8	4.3886	4.3080	3.4870	2.1790	2.1002	3.4802	1.3144		1.3795	5.3382	4.0827	1.0761	2.1524
N9	4.0082	3.5193	2.4245	1.3605	2.1994	3.4974	2.2742	1.3795		4.4371	4.3773	2.1477	1.0084
H10	2.0598	1.0795	2.0472	3.1815	3.7244	3.2454	5.0839	5.3382	4.4371		4.1171	6.3831	4.8393
H11	2.0633	3.2721	3.8921	3.3857	2.1790	1.0825	2.9080	4.0827	4.3773	4.1171		5.0067	5.3512
H12	5.4589	5.3674	4.4740	3.2047	3.1460	4.5024	2.1071	1.0761	2.1477	6.3831	5.0067		2.5657
H13	4.7779	4.0624	2.7995	2.1225	3.1828	4.4265	3.2383	2.1524	1.0084	4.8393	5.3512	2.5657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.892	N1	C2	H10	115.013
N1	C6	C5	119.619	N1	C6	H11	117.562
C2	N1	C6	117.746	C2	N3	C4	111.341
N3	C2	H10	116.095	N3	C4	C5	126.151
N3	C4	N9	128.380	C4	C5	C6	116.252
C4	C5	N7	111.612	C4	N9	C8	105.359
C4	N9	H13	126.637	C5	C4	N9	105.469
C5	C6	H11	122.819	C5	N7	C8	102.401
C6	C5	N7	132.136	N7	C8	N9	115.159
N7	C8	H12	123.334	C8	N9	H13	128.004
N9	C8	H12	121.507

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H4N4 (purine)

using model chemistry: MP2=FULL/TZVP

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)