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	hartrees
Energy at 0K	-410.781245
Energy at 298.15K	-410.789091
HF Energy	-409.498208
Nuclear repulsion energy	409.855657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3495	115.44
2	A'	3287	3131	0.34
3	A'	3231	3078	15.96
4	A'	3216	3064	10.76
5	A'	1663	1584	39.20
6	A'	1634	1557	29.12
7	A'	1514	1442	23.63
8	A'	1500	1429	26.79
9	A'	1448	1379	54.21
10	A'	1425	1357	15.41
11	A'	1405	1338	67.09
12	A'	1346	1282	28.97
13	A'	1322	1259	5.43
14	A'	1279	1219	23.25
15	A'	1205	1148	7.26
16	A'	1125	1071	7.15
17	A'	1094	1042	6.69
18	A'	939	894	0.51
19	A'	913	870	12.37
20	A'	802	764	11.52
21	A'	653	622	0.86
22	A'	564	538	4.13
23	A'	438	417	13.31
24	A"	977	930	0.26
25	A"	921	877	14.37
26	A"	867	825	9.77
27	A"	798	760	3.66
28	A"	664	633	1.43
29	A"	626	596	30.72
30	A"	519	494	83.78
31	A"	420	400	3.76
32	A"	245	233	0.85
33	A"	232	221	4.18

Atom	x (Å)	y (Å)
N1	-1.822	-1.271
C2	-2.111	0.062
N3	-1.279	1.111
C4	0.000	0.711
C5	0.460	-0.629
C6	-0.535	-1.623
N7	1.844	-0.697
C8	2.184	0.582
N9	1.129	1.481
H10	-3.177	0.300
H11	-0.302	-2.694
H12	3.218	0.926
H13	1.170	2.495

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3643	2.4431	2.6926	2.3712	1.3345	3.7114	4.4148	4.0350	2.0748	2.0820	5.4983	4.8107
C2	1.3643		1.3381	2.2081	2.6620	2.3073	4.0273	4.3265	3.5363	1.0927	3.2964	5.3980	4.0845
N3	2.4431	1.3381		1.3404	2.4599	2.8335	3.6093	3.5038	2.4362	2.0637	3.9279	4.5008	2.8136
C4	2.6926	2.2081	1.3404		1.4163	2.3948	2.3205	2.1882	1.3661	3.2036	3.4178	3.2249	2.1339
C5	2.3712	2.6620	2.4599	1.4163		1.4071	1.3860	2.1072	2.2126	3.7539	2.2011	3.1657	3.2037
C6	1.3345	2.3073	2.8335	2.3948	1.4071		2.5533	3.5017	3.5217	3.2680	1.0954	4.5369	4.4578
N7	3.7114	4.0273	3.6093	2.3205	1.3860	2.5533		1.3243	2.2926	5.1196	2.9311	2.1265	3.2633
C8	4.4148	4.3265	3.5038	2.1882	2.1072	3.5017	1.3243		1.3861	5.3690	4.1127	1.0889	2.1653
N9	4.0350	3.5363	2.4362	1.3661	2.2126	3.5217	2.2926	1.3861		4.4647	4.4125	2.1614	1.0157
H10	2.0748	1.0927	2.0637	3.2036	3.7539	3.2680	5.1196	5.3690	4.4647		4.1508	6.4254	4.8700
H11	2.0820	3.2964	3.9279	3.4178	2.2011	1.0954	2.9311	4.1127	4.4125	4.1508		5.0488	5.3938
H12	5.4983	5.3980	4.5008	3.2249	3.1657	4.5369	2.1265	1.0889	2.1614	6.4254	5.0488		2.5799
H13	4.8107	4.0845	2.8136	2.1339	3.2037	4.4578	3.2633	2.1653	1.0157	4.8700	5.3938	2.5799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.389	N1	C2	H10	114.779
N1	C6	C5	119.719	N1	C6	H11	117.590
C2	N1	C6	117.497	C2	N3	C4	111.054
N3	C2	H10	115.832	N3	C4	C5	126.312
N3	C4	N9	128.349	C4	C5	C6	116.029
C4	C5	N7	111.799	C4	N9	C8	105.320
C4	N9	H13	126.625	C5	C4	N9	105.339
C5	C6	H11	122.691	C5	N7	C8	102.036
C6	C5	N7	132.171	N7	C8	N9	115.506
N7	C8	H12	123.276	C8	N9	H13	128.054
N9	C8	H12	121.218

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2/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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)