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	hartrees
Energy at 0K	-225.807164
Energy at 298.15K
HF Energy	-224.804452
Nuclear repulsion energy	167.144377

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.200
N2	0.000	0.997	0.279
N3	0.000	-0.997	0.279
C4	0.000	0.726	-0.942
C5	0.000	-0.726	-0.942
H6	-0.892	0.000	1.824
H7	0.892	0.000	1.824
H8	0.000	1.467	-1.725
H9	0.000	-1.467	-1.725

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3571	1.3571	2.2617	2.2617	1.0886	1.0886	3.2719	3.2719
N2	1.3571		1.9937	1.2508	2.1117	2.0434	2.0434	2.0582	3.1756
N3	1.3571	1.9937		2.1117	1.2508	2.0434	2.0434	3.1756	2.0582
C4	2.2617	1.2508	2.1117		1.4520	2.9954	2.9954	1.0776	2.3281
C5	2.2617	2.1117	1.2508	1.4520		2.9954	2.9954	2.3281	1.0776
H6	1.0886	2.0434	2.0434	2.9954	2.9954		1.7845	3.9420	3.9420
H7	1.0886	2.0434	2.0434	2.9954	2.9954	1.7845		3.9420	3.9420
H8	3.2719	2.0582	3.1756	1.0776	2.3281	3.9420	3.9420		2.9332
H9	3.2719	3.1756	2.0582	2.3281	1.0776	3.9420	3.9420	2.9332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.224	C1	N3	C5	120.224
N2	C1	N3	94.536	N2	C1	H6	112.878
N2	C1	H7	112.878	N2	C4	C5	102.507
N2	C4	H8	124.080	N3	C1	H6	112.878
N3	C1	H7	112.878	N3	C5	C4	102.507
N3	C5	H9	124.080	C4	C5	H9	133.412
C5	C4	H8	133.412	H6	C1	H7	110.092

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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)

States and conformations

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