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	hartrees
Energy at 0K	-225.650675
Energy at 298.15K
HF Energy	-224.823868
Nuclear repulsion energy	158.789650

Atom	x (Å)	y (Å)	z (Å)
N1	-1.215	0.366	0.000
C2	0.000	1.149	0.000
N3	1.134	0.505	0.000
C4	0.738	-0.913	0.000
C5	-0.773	-0.865	0.000
H6	-0.069	2.240	0.000
H7	1.149	-1.421	0.893
H8	1.149	-1.421	-0.893
H9	-1.452	-1.725	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4454	2.3527	2.3349	1.3084	2.1969	3.0947	3.0947	2.1042
C2	1.4454		1.3037	2.1906	2.1576	1.0933	2.9533	2.9533	3.2198
N3	2.3527	1.3037		1.4728	2.3480	2.1109	2.1232	2.1232	3.4143
C4	2.3349	2.1906	1.4728		1.5117	3.2552	1.1060	1.1060	2.3355
C5	1.3084	2.1576	2.3480	1.5117		3.1844	2.1903	2.1903	1.0953
H6	2.1969	1.0933	2.1109	3.2552	3.1844		3.9603	3.9603	4.1993
H7	3.0947	2.9533	2.1232	1.1060	2.1903	3.9603		1.7855	2.7661
H8	3.0947	2.9533	2.1232	1.1060	2.1903	3.9603	1.7855		2.7661
H9	2.1042	3.2198	3.4143	2.3355	1.0953	4.1993	2.7661	2.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.605	N1	C2	H6	119.196
N1	C5	C4	111.576	N1	C5	H9	121.930
C2	N1	C5	103.047	C2	N3	C4	104.016
N3	C2	H6	123.198	N3	C4	C5	103.755
N3	C4	H7	110.027	N3	C4	H8	110.027
C4	C5	H9	126.494	C5	C4	H7	112.675
C5	C4	H8	112.675	H7	C4	H8	107.653

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

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

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: MP4=FULL/aug-cc-pVDZ

States and conformations

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