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	hartrees
Energy at 0K	-225.777880
Energy at 298.15K
HF Energy	-224.876920
Nuclear repulsion energy	160.872109

Atom	x (Å)	y (Å)	z (Å)
N1	-1.199	0.352	0.000
C2	0.000	1.136	0.000
N3	1.113	0.507	0.000
C4	0.735	-0.901	0.000
C5	-0.763	-0.855	0.000
H6	-0.076	2.214	0.000
H7	1.139	-1.404	0.881
H8	1.139	-1.404	-0.881
H9	-1.428	-1.709	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4330	2.3176	2.3047	1.2836	2.1746	3.0546	3.0546	2.0734
C2	1.4330		1.2784	2.1654	2.1326	1.0801	2.9205	2.9205	3.1831
N3	2.3176	1.2784		1.4578	2.3187	2.0795	2.1055	2.1055	3.3714
C4	2.3047	2.1654	1.4578		1.4989	3.2181	1.0926	1.0926	2.3089
C5	1.2836	2.1326	2.3187	1.4989		3.1449	2.1671	2.1671	1.0818
H6	2.1746	1.0801	2.0795	3.2181	3.1449		3.9171	3.9171	4.1489
H7	3.0546	2.9205	2.1055	1.0926	2.1671	3.9171		1.7627	2.7307
H8	3.0546	2.9205	2.1055	1.0926	2.1671	3.9171	1.7627		2.7307
H9	2.0734	3.1831	3.3714	2.3089	1.0818	4.1489	2.7307	2.7307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.357	N1	C2	H6	119.165
N1	C5	C4	111.610	N1	C5	H9	122.225
C2	N1	C5	103.305	C2	N3	C4	104.444
N3	C2	H6	123.478	N3	C4	C5	103.284
N3	C4	H7	110.468	N3	C4	H8	110.468
C4	C5	H9	126.166	C5	C4	H7	112.543
C5	C4	H8	112.543	H7	C4	H8	107.540

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

using model chemistry: CCSD/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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All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

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