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	hartrees
Energy at 0K	-409.956123
Energy at 298.15K	-409.964196
HF Energy	-409.260517
Nuclear repulsion energy	410.379308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3817	3570	119.68
2	A'	3393	3173	0.47
3	A'	3355	3138	12.89
4	A'	3324	3109	6.90
5	A'	1734	1622	77.37
6	A'	1692	1583	62.07
7	A'	1591	1488	44.59
8	A'	1552	1451	7.71
9	A'	1496	1399	13.74
10	A'	1489	1392	58.28
11	A'	1421	1329	64.24
12	A'	1372	1283	32.23
13	A'	1347	1260	15.02
14	A'	1253	1172	0.24
15	A'	1249	1168	55.36
16	A'	1163	1087	8.15
17	A'	1137	1063	24.06
18	A'	996	931	0.00
19	A'	949	887	15.74
20	A'	835	781	13.86
21	A'	691	646	0.28
22	A'	594	556	3.06
23	A'	456	426	16.03
24	A"	1030	963	0.01
25	A"	963	900	18.32
26	A"	922	862	5.13
27	A"	767	718	16.74
28	A"	682	638	19.43
29	A"	638	597	216.28
30	A"	628	587	7.36
31	A"	445	416	0.33
32	A"	263	246	2.43
33	A"	229	214	2.84

Atom	x (Å)	y (Å)
N1	-1.814	-1.271
C2	-2.132	0.055
N3	-1.287	1.086
C4	0.000	0.703
C5	0.453	-0.623
C6	-0.527	-1.619
N7	1.850	-0.673
C8	2.200	0.591
N9	1.128	1.477
H10	-3.181	0.284
H11	-0.291	-2.671
H12	3.218	0.927
H13	1.159	2.478

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3631	2.4148	2.6812	2.3583	1.3337	3.7126	4.4253	4.0257	2.0699	2.0694	5.4910	4.7846
C2	1.3631		1.3331	2.2285	2.6724	2.3193	4.0478	4.3653	3.5564	1.0739	3.2897	5.4203	4.0867
N3	2.4148	1.3331		1.3425	2.4385	2.8099	3.5960	3.5221	2.4460	2.0572	3.8870	4.5073	2.8142
C4	2.6812	2.2285	1.3425		1.4013	2.3818	2.3056	2.2031	1.3676	3.2088	3.3873	3.2254	2.1194
C5	2.3583	2.6724	2.4385	1.4013		1.3979	1.3976	2.1273	2.2056	3.7456	2.1798	3.1692	3.1799
C6	1.3337	2.3193	2.8099	2.3818	1.3979		2.5583	3.5105	3.5110	3.2660	1.0782	4.5284	4.4306
N7	3.7126	4.0478	3.5960	2.3056	1.3976	2.5583		1.3115	2.2682	5.1212	2.9288	2.1048	3.2256
C8	4.4253	4.3653	3.5221	2.2031	2.1273	3.5105	1.3115		1.3915	5.3903	4.1049	1.0714	2.1552
N9	4.0257	3.5564	2.4460	1.3676	2.2056	3.5110	2.2682	1.3915		4.4711	4.3846	2.1613	1.0011
H10	2.0699	1.0739	2.0572	3.2088	3.7456	3.2660	5.1212	5.3903	4.4711		4.1335	6.4311	4.8632
H11	2.0694	3.2897	3.8870	3.3873	2.1798	1.0782	2.9288	4.1049	4.3846	4.1335		5.0259	5.3496
H12	5.4910	5.4203	4.5073	3.2254	3.1692	4.5284	2.1048	1.0714	2.1613	6.4311	5.0259		2.5776
H13	4.7846	4.0867	2.8142	2.1194	3.1799	4.4306	3.2256	2.1552	1.0011	4.8632	5.3496	2.5776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.178	N1	C2	H10	115.779
N1	C6	C5	119.363	N1	C6	H11	117.795
C2	N1	C6	118.631	C2	N3	C4	112.795
N3	C2	H10	117.042	N3	C4	C5	125.414
N3	C4	N9	128.985	C4	C5	C6	116.618
C4	C5	N7	110.923	C4	N9	C8	105.971
C4	N9	H13	126.257	C5	C4	N9	105.601
C5	C6	H11	122.841	C5	N7	C8	103.440
C6	C5	N7	132.459	N7	C8	N9	114.065
N7	C8	H12	123.772	C8	N9	H13	127.772
N9	C8	H12	122.163

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CID/6-31G

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: CID/6-31G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)