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	hartrees
Energy at 0K	-225.803591
Energy at 298.15K
HF Energy	-224.898313
Nuclear repulsion energy	163.494928

Atom	x (Å)	y (Å)
N1	0.000	1.105
C2	-1.086	0.283
C3	1.118	0.295
N4	-0.746	-0.980
C5	0.637	-0.984
H6	-0.012	2.107
H7	-2.094	0.664
H8	2.116	0.694
H9	1.196	-1.903

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3619	1.3800	2.2136	2.1834	1.0024	2.1399	2.1552	3.2370
C2	1.3619		2.2035	1.3073	2.1381	2.1171	1.0778	3.2280	3.1601
C3	1.3800	2.2035		2.2576	1.3663	2.1350	3.2327	1.0750	2.1997
N4	2.2136	1.3073	2.2576		1.3825	3.1727	2.1258	3.3151	2.1504
C5	2.1834	2.1381	1.3663	1.3825		3.1581	3.1894	2.2368	1.0762
H6	1.0024	2.1171	2.1350	3.1727	3.1581		2.5335	2.5537	4.1882
H7	2.1399	1.0778	3.2327	2.1258	3.1894	2.5335		4.2099	4.1733
H8	2.1552	3.2280	1.0750	3.3151	2.2368	2.5537	4.2099		2.7555
H9	3.2370	3.1601	2.1997	2.1504	1.0762	4.1882	4.1733	2.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.042	N1	C2	H7	122.160
N1	C3	C5	105.315	N1	C3	H8	122.282
C2	N1	C3	106.956	C2	N1	H6	126.458
C2	N4	C5	105.259	C3	N1	H6	126.587
C3	C5	N4	110.429	C3	C5	H9	128.073
N4	C2	H7	125.799	N4	C5	H9	121.498
C5	C3	H8	132.403

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

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

States and conformations

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