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	hartrees
Energy at 0K	-225.635424
Energy at 298.15K
HF Energy	-224.823981
Nuclear repulsion energy	158.723752

Atom	x (Å)	y (Å)	z (Å)
N1	-1.215	0.364	0.000
C2	0.000	1.150	0.000
N3	1.133	0.508	0.000
C4	0.740	-0.914	0.000
C5	-0.773	-0.865	0.000
H6	-0.070	2.242	0.000
H7	1.150	-1.422	0.894
H8	1.150	-1.422	-0.894
H9	-1.452	-1.726	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4471	2.3527	2.3363	1.3066	2.1993	3.0961	3.0961	2.1034
C2	1.4471		1.3019	2.1924	2.1582	1.0941	2.9557	2.9557	3.2214
N3	2.3527	1.3019		1.4753	2.3494	2.1098	2.1273	2.1273	3.4166
C4	2.3363	2.1924	1.4753		1.5143	3.2578	1.1068	1.1068	2.3380
C5	1.3066	2.1582	2.3494	1.5143		3.1855	2.1928	2.1928	1.0962
H6	2.1993	1.0941	2.1098	3.2578	3.1855		3.9636	3.9636	4.2014
H7	3.0961	2.9557	2.1273	1.1068	2.1928	3.9636		1.7875	2.7682
H8	3.0961	2.9557	2.1273	1.1068	2.1928	3.9636	1.7875		2.7682
H9	2.1034	3.2214	3.4166	2.3380	1.0962	4.2014	2.7682	2.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.604	N1	C2	H6	119.217
N1	C5	C4	111.624	N1	C5	H9	121.948
C2	N1	C5	103.091	C2	N3	C4	104.090
N3	C2	H6	123.179	N3	C4	C5	103.591
N3	C4	H7	110.129	N3	C4	H8	110.129
C4	C5	H9	126.428	C5	C4	H7	112.633
C5	C4	H8	112.633	H7	C4	H8	107.700

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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: QCISD(T)/aug-cc-pVDZ

States and conformations

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