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	hartrees
Energy at 0K	-225.690090
Energy at 298.15K
HF Energy	-224.804814
Nuclear repulsion energy	166.924296

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.203
N2	0.000	0.997	0.279
N3	0.000	-0.997	0.279
C4	0.000	0.728	-0.944
C5	0.000	-0.728	-0.944
H6	-0.893	0.000	1.826
H7	0.893	0.000	1.826
H8	0.000	1.470	-1.726
H9	0.000	-1.470	-1.726

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3589	1.3589	2.2665	2.2665	1.0887	1.0887	3.2765	3.2765
N2	1.3589		1.9941	1.2524	2.1147	2.0451	2.0451	2.0600	3.1792
N3	1.3589	1.9941		2.1147	1.2524	2.0451	2.0451	3.1792	2.0600
C4	2.2665	1.2524	2.1147		1.4560	2.9995	2.9995	1.0780	2.3331
C5	2.2665	2.1147	1.2524	1.4560		2.9995	2.9995	2.3331	1.0780
H6	1.0887	2.0451	2.0451	2.9995	2.9995		1.7856	3.9459	3.9459
H7	1.0887	2.0451	2.0451	2.9995	2.9995	1.7856		3.9459	3.9459
H8	3.2765	2.0600	3.1792	1.0780	2.3331	3.9459	3.9459		2.9404
H9	3.2765	3.1792	2.0600	2.3331	1.0780	3.9459	3.9459	2.9404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.394	C1	N3	C5	120.394
N2	C1	N3	94.402	N2	C1	H6	112.881
N2	C1	H7	112.881	N2	C4	C5	102.405
N2	C4	H8	124.084	N3	C1	H6	112.881
N3	C1	H7	112.881	N3	C5	C4	102.405
N3	C5	H9	124.084	C4	C5	H9	133.511
C5	C4	H8	133.511	H6	C1	H7	110.181

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: CCSD/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 (2H-Imidazole)

using model chemistry: CCSD/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)