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	hartrees
Energy at 0K	-225.776252
Energy at 298.15K	-225.782256
HF Energy	-224.893810
Nuclear repulsion energy	163.351053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3686	3686
2	A'	3318	3318
3	A'	3296	3296
4	A'	3290	3290
5	A'	1538	1538
6	A'	1509	1509
7	A'	1467	1467
8	A'	1373	1373
9	A'	1279	1279
10	A'	1188	1188
11	A'	1153	1153
12	A'	1105	1105
13	A'	1085	1085
14	A'	935	935
15	A'	898	898
16	A"	866	866
17	A"	804	804
18	A"	731	731
19	A"	686	686
20	A"	654	654
21	A"	550	550

Atom	x (Å)	y (Å)
N1	0.000	1.102
C2	-1.089	0.284
C3	1.116	0.306
N4	-0.739	-0.991
C5	0.634	-0.983
H6	-0.012	2.107
H7	-2.095	0.663
H8	2.111	0.711
H9	1.201	-1.897

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3615	1.3706	2.2189	2.1786	1.0051	2.1408	2.1473	3.2298
C2	1.3615		2.2047	1.3216	2.1377	2.1169	1.0759	3.2283	3.1618
C3	1.3706	2.2047		2.2632	1.3764	2.1248	3.2312	1.0744	2.2043
N4	2.2189	1.3216	2.2632		1.3723	3.1814	2.1389	3.3194	2.1411
C5	2.1786	2.1377	1.3764	1.3723		3.1562	3.1868	2.2478	1.0757
H6	1.0051	2.1169	2.1248	3.1814	3.1562		2.5345	2.5412	4.1830
H7	2.1408	1.0759	3.2312	2.1389	3.1868	2.5345		4.2070	4.1736
H8	2.1473	3.2283	1.0744	3.3194	2.2478	2.5412	4.2070		2.7616
H9	3.2298	3.1618	2.2043	2.1411	1.0757	4.1830	4.1736	2.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.571	N1	C2	H7	122.442
N1	C3	C5	104.953	N1	C3	H8	122.399
C2	N1	C3	107.604	C2	N1	H6	126.225
C2	N4	C5	105.020	C3	N1	H6	126.171
C3	C5	N4	110.853	C3	C5	H9	127.619
N4	C2	H7	125.987	N4	C5	H9	121.528
C5	C3	H8	132.649

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

using model chemistry: ROMP2/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.100
2	C	-0.021
3	C	-0.191
4	N	-0.271
5	C	-0.127
6	H	0.196
7	H	0.166
8	H	0.179
9	H	0.169

<r²>	79.844
(<r²>)^1/2	8.936

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

using model chemistry: ROMP2/cc-pVTZ

States and conformations

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