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	hartrees
Energy at 0K	-411.825229
Energy at 298.15K	-411.832945
HF Energy	-411.825229
Nuclear repulsion energy	411.230346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3532	63.20
2	A'	3185	3136	0.75
3	A'	3120	3072	14.91
4	A'	3106	3058	17.92
5	A'	1594	1570	61.84
6	A'	1563	1539	66.97
7	A'	1464	1441	21.20
8	A'	1440	1418	1.04
9	A'	1387	1366	38.91
10	A'	1368	1347	19.65
11	A'	1329	1308	39.22
12	A'	1275	1256	47.87
13	A'	1254	1235	7.80
14	A'	1242	1223	43.47
15	A'	1170	1152	5.32
16	A'	1102	1085	6.12
17	A'	1043	1027	18.75
18	A'	927	913	0.89
19	A'	888	875	11.76
20	A'	791	779	11.05
21	A'	649	639	0.32
22	A'	560	552	2.86
23	A'	435	428	11.60
24	A"	960	945	0.27
25	A"	910	896	10.40
26	A"	840	828	6.22
27	A"	793	781	10.50
28	A"	649	640	5.65
29	A"	608	598	21.04
30	A"	515	507	82.85
31	A"	400	394	2.27
32	A"	234	231	0.89
33	A"	220	216	3.98

Atom	x (Å)	y (Å)
N1	-1.840	-1.244
C2	-2.127	0.072
N3	-1.266	1.104
C4	0.000	0.703
C5	0.449	-0.641
C6	-0.552	-1.612
N7	1.839	-0.690
C8	2.212	0.569
N9	1.151	1.461
H10	-3.183	0.331
H11	-0.327	-2.677
H12	3.237	0.916
H13	1.197	2.468

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3467	2.4168	2.6788	2.3675	1.3401	3.7206	4.4390	4.0330	2.0694	2.0841	5.5175	4.7965
C2	1.3467		1.3434	2.2183	2.6730	2.3056	4.0381	4.3669	3.5602	1.0875	3.2855	5.4297	4.0977
N3	2.4168	1.3434		1.3284	2.4474	2.8080	3.5861	3.5192	2.4440	2.0665	3.8955	4.5073	2.8163
C4	2.6788	2.2183	1.3284		1.4172	2.3792	2.3066	2.2158	1.3785	3.2046	3.3952	3.2439	2.1332
C5	2.3675	2.6730	2.4474	1.4172		1.3941	1.3904	2.1379	2.2164	3.7602	2.1782	3.1932	3.1983
C6	1.3401	2.3056	2.8080	2.3792	1.3941		2.5622	3.5201	3.5129	3.2706	1.0885	4.5544	4.4390
N7	3.7206	4.0381	3.5861	2.3066	1.3904	2.5622		1.3126	2.2579	5.1245	2.9391	2.1291	3.2225
C8	4.4390	4.3669	3.5192	2.2158	2.1379	3.5201	1.3126		1.3858	5.4000	4.1204	1.0824	2.1534
N9	4.0330	3.5602	2.4440	1.3785	2.2164	3.5129	2.2579	1.3858		4.4792	4.3937	2.1556	1.0084
H10	2.0694	1.0875	2.0665	3.2046	3.7602	3.2706	5.1245	5.4000	4.4792		4.1476	6.4465	4.8739
H11	2.0841	3.2855	3.8955	3.3952	2.1782	1.0885	2.9391	4.1204	4.3937	4.1476		5.0605	5.3659
H12	5.5175	5.4297	4.5073	3.2439	3.1932	4.5544	2.1291	1.0824	2.1556	6.4465	5.0605		2.5630
H13	4.7965	4.0977	2.8163	2.1332	3.1983	4.4390	3.2225	2.1534	1.0084	4.8739	5.3659	2.5630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.896	N1	C2	H10	116.053
N1	C6	C5	119.962	N1	C6	H11	117.850
C2	N1	C6	118.214	C2	N3	C4	112.249
N3	C2	H10	116.051	N3	C4	C5	126.055
N3	C4	N9	129.063	C4	C5	C6	115.624
C4	C5	N7	110.477	C4	N9	C8	106.561
C4	N9	H13	125.980	C5	C4	N9	104.882
C5	C6	H11	122.188	C5	N7	C8	104.512
C6	C5	N7	133.899	N7	C8	N9	113.568
N7	C8	H12	125.222	C8	N9	H13	127.459
N9	C8	H12	121.210

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: B97D3/aug-cc-pVTZ

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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Number	Element	Mulliken
1	N	-0.412
2	C	-0.358
3	N	-0.580
4	C	0.569
5	C	1.084
6	C	-0.403
7	N	-0.715
8	C	-0.616
9	N	0.193
10	H	0.392
11	H	0.454
12	H	0.423
13	H	-0.032

	x	y	z	Total
	2.209	2.895	0.000	3.641
CHELPG
AIM
ESP

	x	y	z
x	17.606	1.433	0.000
y	1.433	13.926	0.000
z	0.000	0.000	7.212

<r²>	255.831
(<r²>)^1/2	15.995

All results from a given calculation for C5H4N4 (purine)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)