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	hartrees
Energy at 0K	-410.769279
Energy at 298.15K	-410.777022
HF Energy	-409.475010
Nuclear repulsion energy	411.583493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3729	3492	115.71
2	A'	3328	3116	0.64
3	A'	3272	3064	17.15
4	A'	3257	3050	10.53
5	A'	1675	1569	44.05
6	A'	1642	1538	32.90
7	A'	1533	1436	26.07
8	A'	1515	1419	22.37
9	A'	1465	1372	62.87
10	A'	1446	1355	7.46
11	A'	1411	1321	71.49
12	A'	1362	1275	31.75
13	A'	1344	1259	9.89
14	A'	1300	1218	28.52
15	A'	1220	1143	4.99
16	A'	1136	1064	8.28
17	A'	1117	1046	6.34
18	A'	946	886	0.41
19	A'	919	860	12.80
20	A'	808	756	11.82
21	A'	659	617	0.78
22	A'	569	533	4.00
23	A'	439	411	13.86
24	A"	963	902	0.05
25	A"	902	845	14.23
26	A"	856	802	11.16
27	A"	717	672	2.60
28	A"	661	619	0.36
29	A"	609	570	51.38
30	A"	506	474	93.57
31	A"	407	381	0.98
32	A"	238	223	0.47
33	A"	224	210	3.24

Atom	x (Å)	y (Å)
N1	-1.814	-1.265
C2	-2.107	0.063
N3	-1.276	1.105
C4	0.000	0.706
C5	0.455	-0.626
C6	-0.531	-1.616
N7	1.836	-0.694
C8	2.180	0.579
N9	1.127	1.473
H10	-3.161	0.297
H11	-0.300	-2.674
H12	3.202	0.917
H13	1.167	2.481

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3597	2.4306	2.6790	2.3579	1.3302	3.6948	4.3996	4.0182	2.0627	2.0689	5.4703	4.7871
C2	1.3597		1.3331	2.2029	2.6532	2.3026	4.0150	4.3181	3.5278	1.0801	3.2799	5.3771	4.0697
N3	2.4306	1.3331		1.3369	2.4483	2.8216	3.5946	3.4960	2.4307	2.0512	3.9036	4.4817	2.8033
C4	2.6790	2.2029	1.3369		1.4077	2.3825	2.3090	2.1839	1.3629	3.1876	3.3937	3.2088	2.1236
C5	2.3579	2.6532	2.4483	1.4077		1.3981	1.3824	2.1040	2.2036	3.7325	2.1831	3.1503	3.1868
C6	1.3302	2.3026	2.8216	2.3825	1.3981		2.5409	3.4889	3.5062	3.2524	1.0830	4.5117	4.4349
N7	3.6948	4.0150	3.5946	2.3090	1.3824	2.5409		1.3185	2.2799	5.0947	2.9127	2.1120	3.2441
C8	4.3996	4.3181	3.4960	2.1839	2.1040	3.4889	1.3185		1.3816	5.3489	4.0907	1.0762	2.1546
N9	4.0182	3.5278	2.4307	1.3629	2.2036	3.5062	2.2799	1.3816		4.4463	4.3856	2.1482	1.0084
H10	2.0627	1.0801	2.0512	3.1876	3.7325	3.2524	5.0947	5.3489	4.4463		4.1254	6.3932	4.8475
H11	2.0689	3.2799	3.9036	3.3937	2.1831	1.0830	2.9127	4.0907	4.3856	4.1254		5.0158	5.3593
H12	5.4703	5.3771	4.4817	3.2088	3.1503	4.5117	2.1120	1.0762	2.1482	6.3932	5.0158		2.5662
H13	4.7871	4.0697	2.8033	2.1236	3.1868	4.4349	3.2441	2.1546	1.0084	4.8475	5.3593	2.5662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.012	N1	C2	H10	114.963
N1	C6	C5	119.573	N1	C6	H11	117.671
C2	N1	C6	117.743	C2	N3	C4	111.191
N3	C2	H10	116.025	N3	C4	C5	126.243
N3	C4	N9	128.396	C4	C5	C6	116.238
C4	C5	N7	111.691	C4	N9	C8	105.449
C4	N9	H13	126.511	C5	C4	N9	105.361
C5	C6	H11	122.757	C5	N7	C8	102.310
C6	C5	N7	132.071	N7	C8	N9	115.189
N7	C8	H12	123.439	C8	N9	H13	128.040
N9	C8	H12	121.372

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)