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	hartrees
Energy at 0K	-404.834057
Energy at 298.15K	-404.841137
HF Energy	-404.273614
Nuclear repulsion energy	398.324391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3429	102.43
2	A'	3545	3151	12.42
3	A'	3495	3107	2.40
4	A'	3489	3101	1.49
5	A'	1671	1485	37.40
6	A'	1626	1445	20.25
7	A'	1570	1396	25.98
8	A'	1549	1377	58.22
9	A'	1492	1326	10.74
10	A'	1429	1271	2.70
11	A'	1375	1222	4.17
12	A'	1353	1203	44.50
13	A'	1289	1146	11.83
14	A'	1208	1074	3.40
15	A'	1181	1050	29.72
16	A'	1129	1003	0.13
17	A'	1077	957	27.86
18	A'	955	849	1.11
19	A'	919	817	5.76
20	A'	784	696	4.19
21	A'	653	580	0.53
22	A'	568	505	1.01
23	A'	428	381	8.01
24	A"	994	884	0.42
25	A"	927	824	5.27
26	A"	875	778	4.12
27	A"	795	707	0.57
28	A"	647	575	0.77
29	A"	622	553	17.89
30	A"	434	386	35.67
31	A"	407	362	66.79
32	A"	242	215	0.01
33	A"	225	200	1.30

Atom	x (Å)	y (Å)
N1	-1.867	-1.326
C2	-2.171	0.049
N3	-1.329	1.133
C4	0.000	0.723
C5	0.470	-0.636
C6	-0.541	-1.654
N7	1.905	-0.703
C8	2.248	0.612
N9	1.153	1.519
H10	-3.251	0.283
H11	-0.292	-2.730
H12	3.288	0.969
H13	1.190	2.559

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.4085	2.5172	2.7725	2.4364	1.3662	3.8232	4.5483	4.1494	2.1222	2.1100	5.6427	4.9437
C2	1.4085		1.3722	2.2731	2.7279	2.3572	4.1444	4.4542	3.6345	1.1049	3.3548	5.5354	4.1945
N3	2.5172	1.3722		1.3909	2.5230	2.8959	3.7186	3.6146	2.5122	2.1010	3.9999	4.6198	2.8948
C4	2.7725	2.2731	1.3909		1.4384	2.4377	2.3794	2.2504	1.4011	3.2804	3.4658	3.2968	2.1875
C5	2.4364	2.7279	2.5230	1.4384		1.4337	1.4368	2.1725	2.2612	3.8321	2.2280	3.2433	3.2754
C6	1.3662	2.3572	2.8959	2.4377	1.4337		2.6240	3.5927	3.5965	3.3308	1.1050	4.6405	4.5541
N7	3.8232	4.1444	3.7186	2.3794	1.4368	2.6240		1.3583	2.3453	5.2489	2.9896	2.1693	3.3388
C8	4.5483	4.4542	3.6146	2.2504	2.1725	3.5927	1.3583		1.4216	5.5082	4.1975	1.0996	2.2158
N9	4.1494	3.6345	2.5122	1.4011	2.2612	3.5965	2.3453	1.4216		4.5740	4.4883	2.2043	1.0405
H10	2.1222	1.1049	2.1010	3.2804	3.8321	3.3308	5.2489	5.5082	4.5740		4.2230	6.5742	4.9899
H11	2.1100	3.3548	3.9999	3.4658	2.2280	1.1050	2.9896	4.1975	4.4883	4.2230		5.1475	5.4927
H12	5.6427	5.5354	4.6198	3.2968	3.2433	4.6405	2.1693	1.0996	2.2043	6.5742	5.1475		2.6322
H13	4.9437	4.1945	2.8948	2.1875	3.2754	4.5541	3.3388	2.2158	1.0405	4.9899	5.4927	2.6322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	129.717	N1	C2	H10	114.672
N1	C6	C5	120.938	N1	C6	H11	116.878
C2	N1	C6	116.316	C2	N3	C4	110.706
N3	C2	H10	115.611	N3	C4	C5	126.176
N3	C4	N9	128.268	C4	C5	C6	116.146
C4	C5	N7	111.690	C4	N9	C8	105.737
C4	N9	H13	126.635	C5	C4	N9	105.556
C5	C6	H11	122.184	C5	N7	C8	101.979
C6	C5	N7	132.164	N7	C8	N9	115.037
N7	C8	H12	123.568	C8	N9	H13	127.628
N9	C8	H12	121.395

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)