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	hartrees
Energy at 0K	-225.868197
Energy at 298.15K
HF Energy	-224.877888
Nuclear repulsion energy	161.578723

Atom	x (Å)	y (Å)	z (Å)
N1	-1.193	0.350	0.000
C2	0.000	1.133	0.000
N3	1.108	0.505	0.000
C4	0.731	-0.896	0.000
C5	-0.760	-0.852	0.000
H6	-0.076	2.205	0.000
H7	1.134	-1.398	0.880
H8	1.134	-1.398	-0.880
H9	-1.422	-1.703	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4263	2.3056	2.2922	1.2780	2.1652	3.0402	3.0402	2.0659
C2	1.4263		1.2733	2.1564	2.1255	1.0753	2.9089	2.9089	3.1719
N3	2.3056	1.2733		1.4505	2.3087	2.0718	2.0960	2.0960	3.3571
C4	2.2922	2.1564	1.4505		1.4919	3.2045	1.0900	1.0900	2.2988
C5	1.2780	2.1255	2.3087	1.4919		3.1331	2.1586	2.1586	1.0775
H6	2.1652	1.0753	2.0718	3.2045	3.1331		3.9010	3.9010	4.1334
H7	3.0402	2.9089	2.0960	1.0900	2.1586	3.9010		1.7599	2.7200
H8	3.0402	2.9089	2.0960	1.0900	2.1586	3.9010	1.7599		2.7200
H9	2.0659	3.1719	3.3571	2.2988	1.0775	4.1334	2.7200	2.7200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.189	N1	C2	H6	119.224
N1	C5	C4	111.462	N1	C5	H9	122.358
C2	N1	C5	103.482	C2	N3	C4	104.498
N3	C2	H6	123.587	N3	C4	C5	103.369
N3	C4	H7	110.382	N3	C4	H8	110.382
C4	C5	H9	126.180	C5	C4	H7	112.520
C5	C4	H8	112.520	H7	C4	H8	107.662

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

using model chemistry: CCSD=FULL/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=FULL/aug-cc-pVTZ

States and conformations

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