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	hartrees
Energy at 0K	-407.422059
Energy at 298.15K	-407.429990
HF Energy	-407.422059
Nuclear repulsion energy	410.652744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3501	94.27
2	A'	3209	3209	0.19
3	A'	3139	3139	11.18
4	A'	3115	3115	7.68
5	A'	1612	1612	49.03
6	A'	1558	1558	31.13
7	A'	1443	1443	35.98
8	A'	1427	1427	6.05
9	A'	1397	1397	16.21
10	A'	1357	1357	7.34
11	A'	1337	1337	53.04
12	A'	1286	1286	37.88
13	A'	1268	1268	6.69
14	A'	1241	1241	60.63
15	A'	1173	1173	6.40
16	A'	1110	1110	5.17
17	A'	1060	1060	14.86
18	A'	929	929	1.94
19	A'	883	883	9.65
20	A'	790	790	11.30
21	A'	661	661	0.75
22	A'	564	564	4.38
23	A'	435	435	14.85
24	A"	999	999	3.72
25	A"	953	953	12.43
26	A"	884	884	7.08
27	A"	858	858	24.36
28	A"	682	682	150.59
29	A"	669	669	1.34
30	A"	629	629	22.11
31	A"	436	436	1.72
32	A"	251	251	0.63
33	A"	239	239	6.55

Atom	x (Å)	y (Å)
N1	-1.818	-1.265
C2	-2.126	0.059
N3	-1.278	1.091
C4	0.000	0.705
C5	0.456	-0.631
C6	-0.532	-1.613
N7	1.842	-0.686
C8	2.198	0.586
N9	1.127	1.478
H10	-3.191	0.298
H11	-0.284	-2.679
H12	3.229	0.926
H13	1.156	2.499

	N1	C2	N3	C4	C5	C6	N7	C8	N9	H10	H11	H12	H13
N1		1.3593	2.4166	2.6809	2.3608	1.3330	3.7061	4.4219	4.0247	2.0803	2.0864	5.5023	4.7971
C2	1.3593		1.3356	2.2222	2.6729	2.3108	4.0380	4.3559	3.5492	1.0915	3.2999	5.4250	4.0898
N3	2.4166	1.3356		1.3347	2.4435	2.8050	3.5906	3.5120	2.4358	2.0711	3.8980	4.5099	2.8120
C4	2.6809	2.2222	1.3347		1.4121	2.3787	2.3087	2.2010	1.3666	3.2171	3.3956	3.2366	2.1339
C5	2.3608	2.6729	2.4435	1.4121		1.3927	1.3875	2.1250	2.2136	3.7638	2.1768	3.1805	3.2075
C6	1.3330	2.3108	2.8050	2.3787	1.3927		2.5486	3.5051	3.5083	3.2752	1.0937	4.5378	4.4450
N7	3.7061	4.0380	3.5906	2.3087	1.3875	2.5486		1.3208	2.2795	5.1290	2.9138	2.1266	3.2580
C8	4.4219	4.3559	3.5120	2.2010	2.1250	3.5051	1.3208		1.3938	5.3967	4.1006	1.0860	2.1780
N9	4.0247	3.5492	2.4358	1.3666	2.2136	3.5083	2.2795	1.3938		4.4766	4.3896	2.1734	1.0210
H10	2.0803	1.0915	2.0711	3.2171	3.7638	3.2752	5.1290	5.3967	4.4766		4.1609	6.4510	4.8728
H11	2.0864	3.2999	3.8980	3.3956	2.1768	1.0937	2.9138	4.1006	4.3896	4.1609		5.0332	5.3738
H12	5.5023	5.4250	4.5099	3.2366	3.1805	4.5378	2.1266	1.0860	2.1734	6.4510	5.0332		2.6020
H13	4.7971	4.0898	2.8120	2.1339	3.2075	4.4450	3.2580	2.1780	1.0210	4.8728	5.3738	2.6020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	127.468	N1	C2	H10	115.738
N1	C6	C5	120.008	N1	C6	H11	118.252
C2	N1	C6	118.249	C2	N3	C4	112.654
N3	C2	H10	116.794	N3	C4	C5	125.621
N3	C4	N9	128.771	C4	C5	C6	116.001
C4	C5	N7	111.103	C4	N9	C8	105.753
C4	N9	H13	126.088	C5	C4	N9	105.609
C5	C6	H11	121.740	C5	N7	C8	103.341
C6	C5	N7	132.896	N7	C8	N9	114.195
N7	C8	H12	123.858	C8	N9	H13	128.159
N9	C8	H12	121.947

All results from a given calculation for C₅H₄N₄ (purine)

using model chemistry: SVWN/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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Number	Element	Mulliken
1	N	-0.458
2	C	0.108
3	N	-0.500
4	C	0.558
5	C	0.126
6	C	0.048
7	N	-0.496
8	C	0.219
9	N	-0.717
10	H	0.248
11	H	0.249
12	H	0.259
13	H	0.356

	x	y	z	Total
	2.171	3.201	0.000	3.868
CHELPG
AIM
ESP

<r²>	255.890
(<r²>)^1/2	15.997

All results from a given calculation for C5H4N4 (purine)

using model chemistry: SVWN/3-21G*

States and conformations

All results from a given calculation for C₅H₄N₄ (purine)