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	hartrees
Energy at 0K	-410.999552
Energy at 298.15K	-411.007445
HF Energy	-409.506234
Nuclear repulsion energy	412.602107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3492	121.65
2	A'	3296	3113	0.11
3	A'	3239	3059	10.45
4	A'	3224	3045	6.52
5	A'	1656	1564	43.57
6	A'	1625	1535	32.01
7	A'	1509	1425	20.81
8	A'	1495	1412	14.54
9	A'	1446	1366	58.08
10	A'	1427	1348	15.38
11	A'	1408	1329	65.56
12	A'	1352	1277	36.02
13	A'	1329	1255	10.95
14	A'	1286	1214	26.66
15	A'	1207	1140	6.29
16	A'	1130	1067	7.53
17	A'	1105	1044	6.11
18	A'	941	889	0.64
19	A'	914	863	12.79
20	A'	803	758	12.84
21	A'	654	618	0.87
22	A'	565	533	4.60
23	A'	440	416	13.55
24	A"	993	938	0.53
25	A"	938	886	10.28
26	A"	882	833	6.12
27	A"	813	768	5.30
28	A"	672	634	2.04
29	A"	631	596	31.56
30	A"	547	517	90.54
31	A"	425	401	2.05
32	A"	247	233	0.88
33	A"	235	222	3.64

Atom	x (Å)	y (Å)
N1	-1.811	-1.261
C2	-2.099	0.063
N3	-1.271	1.104
C4	0.000	0.704
C5	0.454	-0.626
C6	-0.532	-1.613
N7	1.832	-0.693
C8	2.174	0.578
N9	1.124	1.470
H10	-3.155	0.299
H11	-0.303	-2.673
H12	3.198	0.917
H13	1.165	2.477

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3559	2.4257	2.6726	2.3522	1.3262	3.6867	4.3893	4.0092	2.0598	2.0655	5.4616	4.7782
C2	1.3559		1.3295	2.1949	2.6450	2.2951	4.0031	4.3046	3.5167	1.0819	3.2735	5.3653	4.0597
N3	2.4257	1.3295		1.3324	2.4432	2.8155	3.5853	3.4853	2.4228	2.0485	3.8990	4.4727	2.7967
C4	2.6726	2.1949	1.3324		1.4060	2.3778	2.3036	2.1780	1.3600	3.1811	3.3912	3.2047	2.1214
C5	2.3522	2.6450	2.4432	1.4060		1.3951	1.3793	2.1003	2.2012	3.7261	2.1825	3.1479	3.1840
C6	1.3262	2.2951	2.8155	2.3778	1.3951		2.5368	3.4826	3.5001	3.2462	1.0846	4.5069	4.4285
N7	3.6867	4.0031	3.5853	2.3036	1.3793	2.5368		1.3165	2.2761	5.0846	2.9123	2.1110	3.2393
C8	4.3893	4.3046	3.4853	2.1780	2.1003	3.4826	1.3165		1.3782	5.3368	4.0882	1.0778	2.1504
N9	4.0092	3.5167	2.4228	1.3600	2.2012	3.5001	2.2761	1.3782		4.4363	4.3826	2.1466	1.0076
H10	2.0598	1.0819	2.0485	3.1811	3.7261	3.2462	5.0846	5.3368	4.4363		4.1194	6.3828	4.8381
H11	2.0655	3.2735	3.8990	3.3912	2.1825	1.0846	2.9123	4.0882	4.3826	4.1194		5.0146	5.3557
H12	5.4616	5.3653	4.4727	3.2047	3.1479	4.5069	2.1110	1.0778	2.1466	6.3828	5.0146		2.5625
H13	4.7782	4.0597	2.7967	2.1214	3.1840	4.4285	3.2393	2.1504	1.0076	4.8381	5.3557	2.5625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.185	N1	C2	H10	114.872
N1	C6	C5	119.598	N1	C6	H11	117.564
C2	N1	C6	117.672	C2	N3	C4	111.090
N3	C2	H10	115.943	N3	C4	C5	126.280
N3	C4	N9	128.272	C4	C5	C6	116.176
C4	C5	N7	111.594	C4	N9	C8	105.380
C4	N9	H13	126.635	C5	C4	N9	105.448
C5	C6	H11	122.839	C5	N7	C8	102.331
C6	C5	N7	132.230	N7	C8	N9	115.246
N7	C8	H12	123.383	C8	N9	H13	127.985
N9	C8	H12	121.371

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)