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	hartrees
Energy at 0K	-225.865789
Energy at 298.15K
HF Energy	-224.878170
Nuclear repulsion energy	161.767548

Atom	x (Å)	y (Å)	z (Å)
N1	-1.191	0.348	0.000
C2	0.000	1.132	0.000
N3	1.106	0.506	0.000
C4	0.731	-0.894	0.000
C5	-0.760	-0.852	0.000
H6	-0.077	2.203	0.000
H7	1.134	-1.395	0.879
H8	1.134	-1.395	-0.879
H9	-1.420	-1.702	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4257	2.3020	2.2880	1.2752	2.1638	3.0356	3.0356	2.0627
C2	1.4257		1.2706	2.1539	2.1247	1.0737	2.9055	2.9055	3.1697
N3	2.3020	1.2706		1.4498	2.3077	2.0682	2.0941	2.0941	3.3547
C4	2.2880	2.1539	1.4498		1.4910	3.2007	1.0887	1.0887	2.2970
C5	1.2752	2.1247	2.3077	1.4910		3.1306	2.1573	2.1573	1.0759
H6	2.1638	1.0737	2.0682	3.2007	3.1306		3.8962	3.8962	4.1294
H7	3.0356	2.9055	2.0941	1.0887	2.1573	3.8962		1.7572	2.7185
H8	3.0356	2.9055	2.0941	1.0887	2.1573	3.8962	1.7572		2.7185
H9	2.0627	3.1697	3.3547	2.2970	1.0759	4.1294	2.7185	2.7185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.131	N1	C2	H6	119.262
N1	C5	C4	111.369	N1	C5	H9	122.418
C2	N1	C5	103.608	C2	N3	C4	104.511
N3	C2	H6	123.607	N3	C4	C5	103.380
N3	C4	H7	110.357	N3	C4	H8	110.357
C4	C5	H9	126.213	C5	C4	H7	112.563
C5	C4	H8	112.563	H7	C4	H8	107.615

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

using model chemistry: MP3=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: MP3=FULL/aug-cc-pVTZ

States and conformations

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