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	hartrees
Energy at 0K	-411.046054
Energy at 298.15K	-411.053862
HF Energy	-409.546850
Nuclear repulsion energy	412.065563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3689	3494	101.25
2	A'	3279	3106	0.58
3	A'	3231	3060	15.15
4	A'	3209	3039	10.29
5	A'	1667	1579	42.85
6	A'	1633	1547	33.48
7	A'	1515	1435	23.67
8	A'	1504	1424	19.72
9	A'	1454	1377	69.03
10	A'	1442	1366	8.30
11	A'	1399	1325	71.67
12	A'	1353	1281	35.08
13	A'	1332	1262	8.15
14	A'	1289	1221	27.13
15	A'	1214	1149	5.66
16	A'	1131	1071	10.63
17	A'	1114	1055	6.96
18	A'	947	897	0.42
19	A'	919	871	12.70
20	A'	806	763	11.31
21	A'	659	624	0.63
22	A'	569	539	3.96
23	A'	440	417	14.73
24	A"	960	909	0.20
25	A"	908	860	18.94
26	A"	852	806	13.22
27	A"	775	734	3.91
28	A"	665	630	1.19
29	A"	620	588	41.36
30	A"	520	492	99.74
31	A"	415	393	3.03
32	A"	241	228	0.49
33	A"	229	216	5.18

Atom	x (Å)	y (Å)
N1	-1.812	-1.264
C2	-2.104	0.062
N3	-1.274	1.103
C4	0.000	0.706
C5	0.456	-0.625
C6	-0.532	-1.616
N7	1.834	-0.692
C8	2.177	0.580
N9	1.124	1.473
H10	-3.161	0.297
H11	-0.301	-2.678
H12	3.203	0.917
H13	1.161	2.481

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3582	2.4277	2.6770	2.3562	1.3277	3.6910	4.3945	4.0141	2.0640	2.0689	5.4690	4.7817
C2	1.3582		1.3311	2.1999	2.6503	2.2994	4.0094	4.3116	3.5224	1.0837	3.2798	5.3752	4.0630
N3	2.4277	1.3311		1.3340	2.4451	2.8183	3.5890	3.4899	2.4261	2.0524	3.9041	4.4809	2.7977
C4	2.6770	2.1999	1.3340		1.4075	2.3823	2.3064	2.1805	1.3606	3.1877	3.3978	3.2103	2.1206
C5	2.3562	2.6503	2.4451	1.4075		1.3989	1.3800	2.1009	2.2020	3.7332	2.1881	3.1505	3.1849
C6	1.3277	2.2994	2.8183	2.3823	1.3989		2.5401	3.4868	3.5046	3.2522	1.0868	4.5127	4.4325
N7	3.6910	4.0094	3.5890	2.3064	1.3800	2.5401		1.3169	2.2782	5.0928	2.9167	2.1122	3.2429
C8	4.3945	4.3116	3.4899	2.1805	2.1009	3.4868	1.3169		1.3805	5.3457	4.0935	1.0804	2.1549
N9	4.0141	3.5224	2.4261	1.3606	2.2020	3.5046	2.2782	1.3805		4.4438	4.3890	2.1524	1.0083
H10	2.0640	1.0837	2.0524	3.1877	3.7332	3.2522	5.0928	5.3457	4.4438		4.1271	6.3948	4.8428
H11	2.0689	3.2798	3.9041	3.3978	2.1881	1.0868	2.9167	4.0935	4.3890	4.1271		5.0207	5.3620
H12	5.4690	5.3752	4.4809	3.2103	3.1505	4.5127	2.1122	1.0804	2.1524	6.3948	5.0207		2.5719
H13	4.7817	4.0630	2.7977	2.1206	3.1849	4.4325	3.2429	2.1549	1.0083	4.8428	5.3620	2.5719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.034	N1	C2	H10	114.932
N1	C6	C5	119.554	N1	C6	H11	117.584
C2	N1	C6	117.754	C2	N3	C4	111.269
N3	C2	H10	116.034	N3	C4	C5	126.205
N3	C4	N9	128.404	C4	C5	C6	116.184
C4	C5	N7	111.665	C4	N9	C8	105.398
C4	N9	H13	126.417	C5	C4	N9	105.391
C5	C6	H11	122.861	C5	N7	C8	102.312
C6	C5	N7	132.151	N7	C8	N9	115.234
N7	C8	H12	123.242	C8	N9	H13	128.185
N9	C8	H12	121.523

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)