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	hartrees
Energy at 0K	-225.598959
Energy at 298.15K	-225.604866
HF Energy	-224.856815
Nuclear repulsion energy	162.875914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3699	3699
2	A'	3309	3309
3	A'	3287	3287
4	A'	3282	3282
5	A'	1550	1550
6	A'	1517	1517
7	A'	1482	1482
8	A'	1378	1378
9	A'	1282	1282
10	A'	1194	1194
11	A'	1165	1165
12	A'	1114	1114
13	A'	1093	1093
14	A'	942	942
15	A'	903	903
16	A"	808	808
17	A"	771	771
18	A"	684	684
19	A"	679	679
20	A"	641	641
21	A"	513	513

Atom	x (Å)	y (Å)
N1	0.000	1.105
C2	-1.090	0.283
C3	1.120	0.308
N4	-0.741	-0.994
C5	0.634	-0.985
H6	-0.009	2.113
H7	-2.103	0.662
H8	2.120	0.714
H9	1.201	-1.906

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3657	1.3746	2.2266	2.1845	1.0075	2.1495	2.1556	3.2418
C2	1.3657		2.2101	1.3240	2.1407	2.1254	1.0813	3.2390	3.1686
C3	1.3746	2.2101		2.2711	1.3809	2.1289	3.2421	1.0797	2.2153
N4	2.2266	1.3240	2.2711		1.3756	3.1921	2.1439	3.3324	2.1453
C5	2.1845	2.1407	1.3809	1.3756		3.1640	3.1946	2.2571	1.0811
H6	1.0075	2.1254	2.1289	3.1921	3.1640		2.5478	2.5473	4.1969
H7	2.1495	1.0813	3.2421	2.1439	3.1946	2.5478		4.2234	4.1842
H8	2.1556	3.2390	1.0797	3.3324	2.2571	2.5473	4.2234		2.7767
H9	3.2418	3.1686	2.2153	2.1453	1.0811	4.1969	4.1842	2.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.737	N1	C2	H7	122.482
N1	C3	C5	104.892	N1	C3	H8	122.422
C2	N1	C3	107.512	C2	N1	H6	126.503
C2	N4	C5	104.906	C3	N1	H6	125.986
C3	C5	N4	110.954	C3	C5	H9	127.836
N4	C2	H7	125.781	N4	C5	H9	121.210
C5	C3	H8	132.686

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

using model chemistry: ROMP2/6-311G*

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	-0.591
2	C	0.141
3	C	-0.091
4	N	-0.389
5	C	-0.153
6	H	0.383
7	H	0.240
8	H	0.240
9	H	0.220

<r²>	80.176
(<r²>)^1/2	8.954

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

using model chemistry: ROMP2/6-311G*

States and conformations

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