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	hartrees
Energy at 0K	-225.949287
Energy at 298.15K
HF Energy	-224.897749
Nuclear repulsion energy	163.382340

Atom	x (Å)	y (Å)
N1	0.000	1.103
C2	-1.088	0.284
C3	1.117	0.301
N4	-0.741	-0.986
C5	0.636	-0.983
H6	-0.012	2.106
H7	-2.094	0.663
H8	2.112	0.704
H9	1.200	-1.898

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3620	1.3748	2.2165	2.1804	1.0037	2.1400	2.1489	3.2311
C2	1.3620		2.2053	1.3165	2.1396	2.1168	1.0752	3.2275	3.1612
C3	1.3748	2.2053		2.2604	1.3711	2.1290	3.2316	1.0734	2.1999
N4	2.2165	1.3165	2.2604		1.3772	3.1774	2.1334	3.3162	2.1444
C5	2.1804	2.1396	1.3711	1.3772		3.1564	3.1882	2.2416	1.0743
H6	1.0037	2.1168	2.1290	3.1774	3.1564		2.5338	2.5444	4.1829
H7	2.1400	1.0752	3.2316	2.1334	3.1882	2.5338		4.2062	4.1724
H8	2.1489	3.2275	1.0734	3.3162	2.2416	2.5444	4.2062		2.7568
H9	3.2311	3.1612	2.1999	2.1444	1.0743	4.1829	4.1724	2.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.674	N1	C2	H7	122.376
N1	C3	C5	105.133	N1	C3	H8	122.260
C2	N1	C3	107.372	C2	N1	H6	126.294
C2	N4	C5	105.153	C3	N1	H6	126.334
C3	C5	N4	110.668	C3	C5	H9	127.800
N4	C2	H7	125.950	N4	C5	H9	121.532
C5	C3	H8	132.607

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

using model chemistry: MP4=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 (1H-Imidazole)

using model chemistry: MP4=FULL/aug-cc-pVTZ

States and conformations

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