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	hartrees
Energy at 0K	-410.761216
Energy at 298.15K	-410.768980
HF Energy	-409.466571
Nuclear repulsion energy	411.546754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3502	103.75
2	A'	3277	3121	1.71
3	A'	3223	3069	19.09
4	A'	3210	3057	12.44
5	A'	1699	1618	70.96
6	A'	1667	1588	83.42
7	A'	1579	1504	30.24
8	A'	1527	1454	16.49
9	A'	1467	1397	82.31
10	A'	1449	1380	7.58
11	A'	1396	1330	64.56
12	A'	1346	1282	13.88
13	A'	1315	1252	9.93
14	A'	1253	1193	55.17
15	A'	1229	1170	3.18
16	A'	1148	1094	6.94
17	A'	1109	1056	14.56
18	A'	957	911	0.37
19	A'	925	881	15.33
20	A'	815	776	14.65
21	A'	665	633	0.38
22	A'	575	548	3.46
23	A'	443	422	13.55
24	A"	994	947	0.08
25	A"	930	886	10.72
26	A"	884	841	8.87
27	A"	751	715	8.77
28	A"	663	632	5.51
29	A"	611	582	30.58
30	A"	486	463	121.24
31	A"	409	389	9.08
32	A"	243	232	0.00
33	A"	226	215	4.90

Atom	x (Å)	y (Å)
N1	-1.819	-1.262
C2	-2.106	0.065
N3	-1.276	1.104
C4	0.000	0.703
C5	0.452	-0.622
C6	-0.537	-1.610
N7	1.841	-0.691
C8	2.185	0.571
N9	1.128	1.469
H10	-3.165	0.303
H11	-0.308	-2.674
H12	3.214	0.907
H13	1.170	2.480

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3576	2.4278	2.6778	2.3599	1.3285	3.7046	4.4037	4.0181	2.0641	2.0689	5.4801	4.7887
C2	1.3576		1.3298	2.2001	2.6487	2.2951	4.0183	4.3204	3.5254	1.0857	3.2770	5.3852	4.0690
N3	2.4278	1.3298		1.3373	2.4428	2.8134	3.5966	3.5018	2.4316	2.0519	3.9008	4.4936	2.8056
C4	2.6778	2.2001	1.3373		1.4006	2.3752	2.3091	2.1892	1.3636	3.1900	3.3916	3.2200	2.1269
C5	2.3599	2.6487	2.4428	1.4006		1.3984	1.3904	2.1037	2.1977	3.7338	2.1883	3.1563	3.1838
C6	1.3285	2.2951	2.8134	2.3752	1.3984		2.5500	3.4883	3.5009	3.2507	1.0885	4.5172	4.4319
N7	3.7046	4.0183	3.5966	2.3091	1.3904	2.5500		1.3073	2.2739	5.1036	2.9245	2.1060	3.2404
C8	4.4037	4.3204	3.5018	2.1892	2.1037	3.4883	1.3073		1.3868	5.3567	4.0920	1.0819	2.1622
N9	4.0181	3.5254	2.4316	1.3636	2.1977	3.5009	2.2739	1.3868		4.4487	4.3851	2.1595	1.0116
H10	2.0641	1.0857	2.0519	3.1900	3.7338	3.2507	5.1036	5.3567	4.4487		4.1269	6.4069	4.8502
H11	2.0689	3.2770	3.9008	3.3916	2.1883	1.0885	2.9245	4.0920	4.3851	4.1269		5.0224	5.3616
H12	5.4801	5.3852	4.4936	3.2200	3.1563	4.5172	2.1060	1.0819	2.1595	6.4069	5.0224		2.5788
H13	4.7887	4.0690	2.8056	2.1269	3.1838	4.4319	3.2404	2.1622	1.0116	4.8502	5.3616	2.5788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.212	N1	C2	H10	114.847
N1	C6	C5	119.832	N1	C6	H11	117.389
C2	N1	C6	117.388	C2	N3	C4	111.157
N3	C2	H10	115.941	N3	C4	C5	126.297
N3	C4	N9	128.391	C4	C5	C6	116.114
C4	C5	N7	111.655	C4	N9	C8	105.482
C4	N9	H13	126.494	C5	C4	N9	105.312
C5	C6	H11	122.779	C5	N7	C8	102.448
C6	C5	N7	132.232	N7	C8	N9	115.104
N7	C8	H12	123.365	C8	N9	H13	128.024
N9	C8	H12	121.531

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)