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	hartrees
Energy at 0K	-411.076334
Energy at 298.15K	-411.084156
HF Energy	-409.555491
Nuclear repulsion energy	412.079060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3497	113.96
2	A'	3282	3114	0.32
3	A'	3229	3063	14.17
4	A'	3211	3046	9.85
5	A'	1665	1579	41.41
6	A'	1631	1547	33.11
7	A'	1512	1435	24.74
8	A'	1500	1423	19.28
9	A'	1449	1374	70.82
10	A'	1433	1359	11.31
11	A'	1398	1326	63.40
12	A'	1352	1282	33.28
13	A'	1329	1261	8.47
14	A'	1287	1221	26.28
15	A'	1211	1148	5.34
16	A'	1130	1072	8.79
17	A'	1105	1048	7.52
18	A'	945	897	0.39
19	A'	917	870	12.50
20	A'	805	764	11.17
21	A'	658	624	0.67
22	A'	568	539	3.82
23	A'	440	417	13.94
24	A"	965	916	0.22
25	A"	912	866	16.13
26	A"	865	821	11.18
27	A"	770	730	2.87
28	A"	663	629	1.45
29	A"	618	587	36.67
30	A"	513	487	88.09
31	A"	414	392	2.56
32	A"	240	227	0.53
33	A"	228	216	4.50

Atom	x (Å)	y (Å)
N1	-1.813	-1.263
C2	-2.103	0.064
N3	-1.273	1.104
C4	0.000	0.706
C5	0.455	-0.626
C6	-0.533	-1.616
N7	1.834	-0.693
C8	2.178	0.578
N9	1.125	1.472
H10	-3.161	0.299
H11	-0.302	-2.677
H12	3.203	0.916
H13	1.165	2.480

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3582	2.4277	2.6764	2.3557	1.3275	3.6906	4.3945	4.0136	2.0636	2.0695	5.4686	4.7826
C2	1.3582		1.3310	2.1993	2.6499	2.2993	4.0091	4.3118	3.5221	1.0833	3.2799	5.3747	4.0642
N3	2.4277	1.3310		1.3338	2.4451	2.8186	3.5891	3.4906	2.4262	2.0519	3.9039	4.4805	2.7993
C4	2.6764	2.1993	1.3338		1.4074	2.3822	2.3066	2.1814	1.3609	3.1867	3.3967	3.2102	2.1220
C5	2.3557	2.6499	2.4451	1.4074		1.3988	1.3801	2.1013	2.2018	3.7324	2.1866	3.1507	3.1856
C6	1.3275	2.2993	2.8186	2.3822	1.3988		2.5401	3.4871	3.5045	3.2517	1.0863	4.5129	4.4335
N7	3.6906	4.0091	3.5891	2.3066	1.3801	2.5401		1.3169	2.2779	5.0921	2.9148	2.1126	3.2428
C8	4.3945	4.3118	3.4906	2.1814	2.1013	3.4871	1.3169		1.3808	5.3456	4.0919	1.0798	2.1548
N9	4.0136	3.5221	2.4262	1.3609	2.2018	3.5045	2.2779	1.3808		4.4432	4.3874	2.1515	1.0089
H10	2.0636	1.0833	2.0519	3.1867	3.7324	3.2517	5.0921	5.3456	4.4432		4.1272	6.3938	4.8439
H11	2.0695	3.2799	3.9039	3.3967	2.1866	1.0863	2.9148	4.0919	4.3874	4.1272		5.0191	5.3614
H12	5.4686	5.3747	4.4805	3.2102	3.1507	4.5129	2.1126	1.0798	2.1515	6.3938	5.0191		2.5699
H13	4.7826	4.0642	2.7993	2.1220	3.1856	4.4335	3.2428	2.1548	1.0089	4.8439	5.3614	2.5699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.045	N1	C2	H10	114.932
N1	C6	C5	119.535	N1	C6	H11	117.696
C2	N1	C6	117.769	C2	N3	C4	111.240
N3	C2	H10	116.023	N3	C4	C5	126.227
N3	C4	N9	128.408	C4	C5	C6	116.183
C4	C5	N7	111.674	C4	N9	C8	105.429
C4	N9	H13	126.487	C5	C4	N9	105.365
C5	C6	H11	122.769	C5	N7	C8	102.339
C6	C5	N7	132.143	N7	C8	N9	115.193
N7	C8	H12	123.343	C8	N9	H13	128.084
N9	C8	H12	121.464

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)