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	hartrees
Energy at 0K	-69.785593
Energy at 298.15K	-69.793252
HF Energy	-68.498723
Nuclear repulsion energy	204.025879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3473	103.30
2	A'	3275	3120	0.72
3	A'	3230	3078	14.17
4	A'	3210	3058	9.72
5	A'	1637	1560	44.09
6	A'	1612	1535	36.20
7	A'	1495	1425	25.80
8	A'	1485	1415	17.92
9	A'	1438	1370	67.85
10	A'	1414	1348	7.26
11	A'	1382	1316	70.74
12	A'	1332	1269	38.09
13	A'	1318	1256	8.51
14	A'	1272	1212	30.78
15	A'	1196	1140	5.10
16	A'	1109	1057	10.43
17	A'	1093	1042	7.07
18	A'	932	888	0.11
19	A'	904	862	12.52
20	A'	789	752	10.22
21	A'	649	618	0.47
22	A'	560	534	3.33
23	A'	433	412	15.08
24	A"	933	889	0.11
25	A"	886	844	23.05
26	A"	850	810	16.97
27	A"	748	713	5.68
28	A"	652	621	0.67
29	A"	602	574	35.29
30	A"	484	461	98.51
31	A"	406	387	2.09
32	A"	232	221	1.37
33	A"	221	210	3.36

Atom	x (Å)	y (Å)
N1	-1.827	-1.273
C2	-2.121	0.064
N3	-1.284	1.114
C4	0.000	0.712
C5	0.459	-0.630
C6	-0.535	-1.629
N7	1.849	-0.700
C8	2.195	0.583
N9	1.134	1.484
H10	-3.181	0.300
H11	-0.305	-2.693
H12	3.223	0.921
H13	1.173	2.499

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3692	2.4478	2.6973	2.3741	1.3395	3.7200	4.4289	4.0459	2.0757	2.0807	5.5057	4.8198
C2	1.3692		1.3424	2.2178	2.6716	2.3195	4.0429	4.3469	3.5516	1.0857	3.3010	5.4123	4.0968
N3	2.4478	1.3424		1.3460	2.4658	2.8429	3.6205	3.5196	2.4469	2.0636	3.9306	4.5115	2.8214
C4	2.6973	2.2178	1.3460		1.4179	2.4006	2.3261	2.1986	1.3723	3.2073	3.4182	3.2298	2.1382
C5	2.3741	2.6716	2.4658	1.4179		1.4089	1.3920	2.1175	2.2195	3.7565	2.1999	3.1697	3.2097
C6	1.3395	2.3195	2.8429	2.4006	1.4089		2.5587	3.5130	3.5321	3.2740	1.0888	4.5414	4.4673
N7	3.7200	4.0429	3.6205	2.3261	1.3920	2.5587		1.3281	2.2979	5.1282	2.9350	2.1249	3.2694
C8	4.4289	4.3469	3.5196	2.1986	2.1175	3.5130	1.3281		1.3920	5.3830	4.1206	1.0825	2.1717
N9	4.0459	3.5516	2.4469	1.3723	2.2195	3.5321	2.2979	1.3920		4.4746	4.4182	2.1632	1.0157
H10	2.0757	1.0857	2.0636	3.2073	3.7565	3.2740	5.1282	5.3830	4.4746		4.1503	6.4338	4.8781
H11	2.0807	3.3010	3.9306	3.4182	2.1999	1.0888	2.9350	4.1206	4.4182	4.1503		5.0509	5.3985
H12	5.5057	5.4123	4.5115	3.2298	3.1697	4.5414	2.1249	1.0825	2.1632	6.4338	5.0509		2.5865
H13	4.8198	4.0968	2.8214	2.1382	3.2097	4.4673	3.2694	2.1717	1.0157	4.8781	5.3985	2.5865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.027	N1	C2	H10	114.979
N1	C6	C5	119.478	N1	C6	H11	117.565
C2	N1	C6	117.810	C2	N3	C4	111.165
N3	C2	H10	115.995	N3	C4	C5	126.265
N3	C4	N9	128.355	C4	C5	C6	116.255
C4	C5	N7	111.751	C4	N9	C8	105.371
C4	N9	H13	126.471	C5	C4	N9	105.380
C5	C6	H11	122.957	C5	N7	C8	102.219
C6	C5	N7	131.994	N7	C8	N9	115.278
N7	C8	H12	123.325	C8	N9	H13	128.158
N9	C8	H12	121.397

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)