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	hartrees
Energy at 0K	-225.770417
Energy at 298.15K
HF Energy	-224.877293
Nuclear repulsion energy	161.043464

Atom	x (Å)	y (Å)	z (Å)
N1	-1.198	0.350	0.000
C2	0.000	1.136	0.000
N3	1.111	0.508	0.000
C4	0.735	-0.899	0.000
C5	-0.763	-0.855	0.000
H6	-0.077	2.213	0.000
H7	1.140	-1.401	0.881
H8	1.140	-1.401	-0.881
H9	-1.426	-1.709	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4328	2.3139	2.3008	1.2808	2.1744	3.0511	3.0511	2.0712
C2	1.4328		1.2756	2.1634	2.1318	1.0799	2.9178	2.9178	3.1823
N3	2.3139	1.2756		1.4567	2.3166	2.0776	2.1032	2.1032	3.3692
C4	2.3008	2.1634	1.4567		1.4978	3.2161	1.0923	1.0923	2.3076
C5	1.2808	2.1318	2.3166	1.4978		3.1435	2.1670	2.1670	1.0816
H6	2.1744	1.0799	2.0776	3.2161	3.1435		3.9142	3.9142	4.1475
H7	3.0511	2.9178	2.1032	1.0923	2.1670	3.9142		1.7621	2.7310
H8	3.0511	2.9178	2.1032	1.0923	2.1670	3.9142	1.7621		2.7310
H9	2.0712	3.1823	3.3692	2.3076	1.0816	4.1475	2.7310	2.7310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.250	N1	C2	H6	119.187
N1	C5	C4	111.556	N1	C5	H9	122.283
C2	N1	C5	103.411	C2	N3	C4	104.514
N3	C2	H6	123.563	N3	C4	C5	103.268
N3	C4	H7	110.385	N3	C4	H8	110.385
C4	C5	H9	126.161	C5	C4	H7	112.633
C5	C4	H8	112.633	H7	C4	H8	107.533

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

using model chemistry: CCD/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: CCD/aug-cc-pVTZ

States and conformations

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