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	hartrees
Energy at 0K	-410.803509
Energy at 298.15K	-410.811374
HF Energy	-409.498795
Nuclear repulsion energy	410.173787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3490	115.66
2	A'	3293	3130	0.32
3	A'	3237	3076	15.80
4	A'	3222	3062	10.64
5	A'	1667	1584	39.33
6	A'	1638	1556	29.11
7	A'	1517	1442	23.71
8	A'	1503	1428	26.55
9	A'	1451	1379	53.18
10	A'	1427	1356	17.16
11	A'	1409	1339	66.86
12	A'	1350	1283	29.04
13	A'	1324	1259	5.20
14	A'	1282	1218	23.11
15	A'	1207	1147	7.31
16	A'	1127	1071	7.13
17	A'	1096	1042	6.76
18	A'	940	894	0.52
19	A'	914	869	12.34
20	A'	803	763	11.58
21	A'	654	622	0.86
22	A'	565	537	4.16
23	A'	439	417	13.34
24	A"	980	931	0.27
25	A"	925	879	14.34
26	A"	870	827	9.40
27	A"	802	763	3.91
28	A"	666	633	1.51
29	A"	628	596	30.57
30	A"	524	498	84.02
31	A"	422	401	3.64
32	A"	246	234	0.92
33	A"	233	221	4.12

Atom	x (Å)	y (Å)
N1	-1.821	-1.271
C2	-2.109	0.062
N3	-1.278	1.109
C4	0.000	0.710
C5	0.460	-0.628
C6	-0.534	-1.622
N7	1.843	-0.697
C8	2.183	0.582
N9	1.128	1.480
H10	-3.175	0.299
H11	-0.301	-2.692
H12	3.215	0.926
H13	1.169	2.494

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3632	2.4411	2.6905	2.3692	1.3335	3.7083	4.4115	4.0319	2.0732	2.0803	5.4940	4.8070
C2	1.3632		1.3371	2.2067	2.6599	2.3056	4.0242	4.3235	3.5337	1.0917	3.2938	5.3940	4.0817
N3	2.4411	1.3371		1.3394	2.4577	2.8311	3.6061	3.5011	2.4344	2.0621	3.9245	4.4973	2.8116
C4	2.6905	2.2067	1.3394		1.4150	2.3928	2.3184	2.1865	1.3650	3.2013	3.4149	3.2223	2.1324
C5	2.3692	2.6599	2.4577	1.4150		1.4058	1.3848	2.1058	2.2109	3.7510	2.1991	3.1634	3.2014
C6	1.3335	2.3056	2.8311	2.3928	1.4058		2.5511	3.4990	3.5189	3.2656	1.0944	4.5333	4.4544
N7	3.7083	4.0242	3.6061	2.3184	1.3848	2.5511		1.3234	2.2906	5.1155	2.9286	2.1249	3.2607
C8	4.4115	4.3235	3.5011	2.1865	2.1058	3.4990	1.3234		1.3850	5.3650	4.1095	1.0880	2.1636
N9	4.0319	3.5337	2.4344	1.3650	2.2109	3.5189	2.2906	1.3850		4.4613	4.4089	2.1597	1.0150
H10	2.0732	1.0917	2.0621	3.2013	3.7510	3.2656	5.1155	5.3650	4.4613		4.1475	6.4206	4.8664
H11	2.0803	3.2938	3.9245	3.4149	2.1991	1.0944	2.9286	4.1095	4.4089	4.1475		5.0447	5.3895
H12	5.4940	5.3940	4.4973	3.2223	3.1634	4.5333	2.1249	1.0880	2.1597	6.4206	5.0447		2.5780
H13	4.8070	4.0817	2.8116	2.1324	3.2014	4.4544	3.2607	2.1636	1.0150	4.8664	5.3895	2.5780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.369	N1	C2	H10	114.789
N1	C6	C5	119.717	N1	C6	H11	117.586
C2	N1	C6	117.503	C2	N3	C4	111.069
N3	C2	H10	115.842	N3	C4	C5	126.300
N3	C4	N9	128.351	C4	C5	C6	116.042
C4	C5	N7	111.790	C4	N9	C8	105.322
C4	N9	H13	126.630	C5	C4	N9	105.349
C5	C6	H11	122.697	C5	N7	C8	102.051
C6	C5	N7	132.168	N7	C8	N9	115.489
N7	C8	H12	123.281	C8	N9	H13	128.049
N9	C8	H12	121.231

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)