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	hartrees
Energy at 0K	-411.297423
Energy at 298.15K	-411.290771
HF Energy	-409.468967
Nuclear repulsion energy	416.563761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3917	3917	120.97
2	A'	3428	3428	3.78
3	A'	3381	3381	24.32
4	A'	3371	3371	19.26
5	A'	1834	1834	121.90
6	A'	1803	1803	167.69
7	A'	1720	1720	43.27
8	A'	1627	1627	11.25
9	A'	1560	1560	18.42
10	A'	1557	1557	126.62
11	A'	1491	1491	70.20
12	A'	1425	1425	23.71
13	A'	1405	1405	7.00
14	A'	1309	1309	6.83
15	A'	1274	1274	47.12
16	A'	1229	1229	8.94
17	A'	1167	1167	27.28
18	A'	1022	1022	1.20
19	A'	987	987	18.24
20	A'	871	871	22.55
21	A'	712	712	0.10
22	A'	615	615	3.28
23	A'	480	480	13.07
24	A"	1126	1126	0.48
25	A"	1065	1065	3.52
26	A"	1020	1020	2.00
27	A"	895	895	19.03
28	A"	720	720	18.95
29	A"	670	670	19.60
30	A"	554	554	141.30
31	A"	462	462	16.83
32	A"	276	276	0.02
33	A"	253	253	6.55

Atom	x (Å)	y (Å)
N1	-1.805	-1.242
C2	-2.094	0.068
N3	-1.267	1.085
C4	0.000	0.695
C5	0.444	-0.618
C6	-0.541	-1.596
N7	1.826	-0.674
C8	2.178	0.562
N9	1.127	1.453
H10	-3.145	0.306
H11	-0.323	-2.653
H12	3.202	0.886
H13	1.174	2.444

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3412	2.3886	2.6481	2.3346	1.3126	3.6756	4.3726	3.9825	2.0474	2.0467	5.4409	4.7394
C2	1.3412		1.3116	2.1864	2.6298	2.2760	3.9904	4.3010	3.5065	1.0773	3.2468	5.3595	4.0409
N3	2.3886	1.3116		1.3252	2.4143	2.7776	3.5585	3.4844	2.4216	2.0335	3.8555	4.4734	2.7934
C4	2.6481	2.1864	1.3252		1.3866	2.3545	2.2830	2.1823	1.3579	3.1690	3.3638	3.2080	2.1062
C5	2.3346	2.6298	2.4143	1.3866		1.3885	1.3830	2.0969	2.1806	3.7065	2.1747	3.1412	3.1479
C6	1.3126	2.2760	2.7776	2.3545	1.3885		2.5406	3.4713	3.4755	3.2246	1.0793	4.4915	4.3891
N7	3.6756	3.9904	3.5585	2.2830	1.3830	2.5406		1.2851	2.2396	5.0671	2.9210	2.0803	3.1861
C8	4.3726	4.3010	3.4844	2.1823	2.0969	3.4713	1.2851		1.3785	5.3293	4.0727	1.0743	2.1338
N9	3.9825	3.5065	2.4216	1.3579	2.1806	3.4755	2.2396	1.3785		4.4231	4.3543	2.1516	0.9922
H10	2.0474	1.0773	2.0335	3.1690	3.7065	3.2246	5.0671	5.3293	4.4231		4.0893	6.3737	4.8190
H11	2.0467	3.2468	3.8555	3.3638	2.1747	1.0793	2.9210	4.0727	4.3543	4.0893		4.9948	5.3122
H12	5.4409	5.3595	4.4734	3.2080	3.1412	4.4915	2.0803	1.0743	2.1516	6.3737	4.9948		2.5580
H13	4.7394	4.0409	2.7934	2.1062	3.1479	4.3891	3.1861	2.1338	0.9922	4.8190	5.3122	2.5580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	128.418	N1	C2	H10	115.238
N1	C6	C5	119.578	N1	C6	H11	117.337
C2	N1	C6	118.098	C2	N3	C4	112.028
N3	C2	H10	116.344	N3	C4	C5	125.799
N3	C4	N9	128.981	C4	C5	C6	116.079
C4	C5	N7	111.034	C4	N9	C8	105.786
C4	N9	H13	126.632	C5	C4	N9	105.221
C5	C6	H11	123.085	C5	N7	C8	103.551
C6	C5	N7	132.887	N7	C8	N9	114.408
N7	C8	H12	123.459	C8	N9	H13	127.582
N9	C8	H12	122.133

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)