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	hartrees
Energy at 0K	-408.027248
Energy at 298.15K	-408.035106
HF Energy	-407.139764
Nuclear repulsion energy	405.427554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3406	114.42
2	A'	3298	3126	1.04
3	A'	3246	3077	16.88
4	A'	3221	3054	8.98
5	A'	1571	1490	45.22
6	A'	1528	1448	14.62
7	A'	1460	1384	15.58
8	A'	1442	1367	33.56
9	A'	1398	1325	7.69
10	A'	1390	1318	26.70
11	A'	1320	1251	3.14
12	A'	1259	1193	74.18
13	A'	1236	1172	41.67
14	A'	1170	1109	40.76
15	A'	1158	1098	16.91
16	A'	1060	1004	9.79
17	A'	1059	1004	6.49
18	A'	930	882	0.06
19	A'	888	842	11.73
20	A'	772	732	8.72
21	A'	660	625	0.95
22	A'	567	537	2.47
23	A'	430	408	14.34
24	A"	994	942	0.58
25	A"	946	896	24.38
26	A"	868	823	7.67
27	A"	827	784	11.22
28	A"	665	631	12.84
29	A"	631	598	52.29
30	A"	617	585	124.84
31	A"	442	419	1.80
32	A"	258	245	1.61
33	A"	232	220	4.18

Atom	x (Å)	y (Å)
N1	-1.837	-1.294
C2	-2.156	0.052
N3	-1.302	1.101
C4	0.000	0.713
C5	0.463	-0.634
C6	-0.530	-1.633
N7	1.873	-0.691
C8	2.222	0.603
N9	1.137	1.503
H10	-3.212	0.283
H11	-0.279	-2.688
H12	3.242	0.949
H13	1.162	2.517

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3829	2.4538	2.7209	2.3933	1.3504	3.7584	4.4805	4.0827	2.0924	2.0900	5.5520	4.8495
C2	1.3829		1.3528	2.2554	2.7077	2.3413	4.0967	4.4127	3.5986	1.0812	3.3204	5.4720	4.1338
N3	2.4538	1.3528		1.3585	2.4749	2.8404	3.6456	3.5589	2.4717	2.0779	3.9240	4.5464	2.8421
C4	2.7209	2.2554	1.3585		1.4244	2.4049	2.3408	2.2247	1.3844	3.2410	3.4123	3.2503	2.1457
C5	2.3933	2.7077	2.4749	1.4244		1.4086	1.4105	2.1500	2.2408	3.7883	2.1842	3.1974	3.2273
C6	1.3504	2.3413	2.8404	2.4049	1.4086		2.5803	3.5456	3.5514	3.2963	1.0843	4.5704	4.4812
N7	3.7584	4.0967	3.6456	2.3408	1.4105	2.5803		1.3408	2.3149	5.1775	2.9356	2.1364	3.2861
C8	4.4805	4.4127	3.5589	2.2247	2.1500	3.5456	1.3408		1.4101	5.4437	4.1337	1.0768	2.1877
N9	4.0827	3.5986	2.4717	1.3844	2.2408	3.5514	2.3149	1.4101		4.5169	4.4240	2.1771	1.0138
H10	2.0924	1.0812	2.0779	3.2410	3.7883	3.2963	5.1775	5.4437	4.5169		4.1745	6.4883	4.9117
H11	2.0900	3.3204	3.9240	3.4123	2.1842	1.0843	2.9356	4.1337	4.4240	4.1745		5.0619	5.4006
H12	5.5520	5.4720	4.5464	3.2503	3.1974	4.5704	2.1364	1.0768	2.1771	6.4883	5.0619		2.6049
H13	4.8495	4.1338	2.8421	2.1457	3.2273	4.4812	3.2861	2.1877	1.0138	4.9117	5.4006	2.6049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.512	N1	C2	H10	115.700
N1	C6	C5	120.314	N1	C6	H11	117.866
C2	N1	C6	117.863	C2	N3	C4	112.572
N3	C2	H10	116.788	N3	C4	C5	125.561
N3	C4	N9	128.611	C4	C5	C6	116.179
C4	C5	N7	111.323	C4	N9	C8	105.512
C4	N9	H13	126.247	C5	C4	N9	105.828
C5	C6	H11	121.820	C5	N7	C8	102.761
C6	C5	N7	132.498	N7	C8	N9	114.576
N7	C8	H12	123.811	C8	N9	H13	128.241
N9	C8	H12	121.613

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)