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	hartrees
Energy at 0K	-225.406786
Energy at 298.15K	-225.412836
HF Energy	-224.797118
Nuclear repulsion energy	161.452410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3105	14.25
2	A'	3330	3083	8.90
3	A'	3174	2938	2.54
4	A'	1787	1654	48.28
5	A'	1699	1573	18.37
6	A'	1520	1407	12.58
7	A'	1407	1303	29.15
8	A'	1394	1291	10.43
9	A'	1352	1252	4.03
10	A'	1100	1018	64.47
11	A'	1066	987	13.22
12	A'	999	925	1.69
13	A'	925	857	3.71
14	A'	915	847	13.94
15	A"	3217	2978	3.17
16	A"	1235	1143	0.24
17	A"	1077	997	13.53
18	A"	1022	946	0.28
19	A"	809	749	4.49
20	A"	588	544	28.22
21	A"	385	356	6.25

Atom	x (Å)	y (Å)	z (Å)
N1	-1.195	0.351	0.000
C2	0.000	1.130	0.000
N3	1.108	0.506	0.000
C4	0.734	-0.897	0.000
C5	-0.762	-0.850	0.000
H6	-0.077	2.207	0.000
H7	1.139	-1.401	0.879
H8	1.139	-1.401	-0.879
H9	-1.424	-1.704	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4268	2.3085	2.2981	1.2773	2.1666	3.0482	3.0482	2.0683
C2	1.4268		1.2719	2.1564	2.1222	1.0792	2.9118	2.9118	3.1724
N3	2.3085	1.2719		1.4519	2.3099	2.0730	2.1002	2.1002	3.3611
C4	2.2981	2.1564	1.4519		1.4968	3.2082	1.0913	1.0913	2.3044
C5	1.2773	2.1222	2.3099	1.4968		3.1330	2.1654	2.1654	1.0808
H6	2.1666	1.0792	2.0730	3.2082	3.1330		3.9075	3.9075	4.1368
H7	3.0482	2.9118	2.1002	1.0913	2.1654	3.9075		1.7589	2.7264
H8	3.0482	2.9118	2.1002	1.0913	2.1654	3.9075	1.7589		2.7264
H9	2.0683	3.1724	3.3611	2.3044	1.0808	4.1368	2.7264	2.7264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.491	N1	C2	H6	119.014
N1	C5	C4	111.628	N1	C5	H9	122.373
C2	N1	C5	103.266	C2	N3	C4	104.489
N3	C2	H6	123.496	N3	C4	C5	103.127
N3	C4	H7	110.539	N3	C4	H8	110.539
C4	C5	H9	125.999	C5	C4	H7	112.636
C5	C4	H8	112.636	H7	C4	H8	107.381

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: CISD/6-31G*

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 C3H4N2 (4H-Imidazole)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)