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	hartrees
Energy at 0K	-225.795792
Energy at 298.15K
HF Energy	-224.898599
Nuclear repulsion energy	163.723416

Atom	x (Å)	y (Å)
N1	0.000	1.103
C2	-1.085	0.282
C3	1.116	0.296
N4	-0.744	-0.979
C5	0.636	-0.983
H6	-0.012	2.104
H7	-2.093	0.663
H8	2.113	0.695
H9	1.196	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3601	1.3770	2.2105	2.1805	1.0017	2.1383	2.1525	3.2336
C2	1.3601		2.2004	1.3060	2.1355	2.1143	1.0774	3.2246	3.1573
C3	1.3770	2.2004		2.2545	1.3657	2.1316	3.2292	1.0746	2.1989
N4	2.2105	1.3060	2.2545		1.3799	3.1687	2.1244	3.3115	2.1481
C5	2.1805	2.1355	1.3657	1.3799		3.1546	3.1863	2.2356	1.0759
H6	1.0017	2.1143	2.1316	3.1687	3.1546		2.5308	2.5507	4.1842
H7	2.1383	1.0774	3.2292	2.1244	3.1863	2.5308		4.2061	4.1700
H8	2.1525	3.2246	1.0746	3.3115	2.2356	2.5507	4.2061		2.7539
H9	3.2336	3.1573	2.1989	2.1481	1.0759	4.1842	4.1700	2.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.995	N1	C2	H7	122.195
N1	C3	C5	105.312	N1	C3	H8	122.321
C2	N1	C3	107.008	C2	N1	H6	126.404
C2	N4	C5	105.291	C3	N1	H6	126.588
C3	C5	N4	110.394	C3	C5	H9	128.081
N4	C2	H7	125.810	N4	C5	H9	121.525
C5	C3	H8	132.367

All results from a given calculation for C₃H₄N₂ (1H-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 (1H-Imidazole)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)