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	hartrees
Energy at 0K	-225.677328
Energy at 298.15K	-225.683324
HF Energy	-224.836751
Nuclear repulsion energy	163.274765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3710	3710
2	A'	3338	3338
3	A'	3312	3312
4	A'	3309	3309
5	A'	1543	1543
6	A'	1516	1516
7	A'	1475	1475
8	A'	1377	1377
9	A'	1284	1284
10	A'	1195	1195
11	A'	1163	1163
12	A'	1116	1116
13	A'	1093	1093
14	A'	937	937
15	A'	898	898
16	A"	854	854
17	A"	801	801
18	A"	726	726
19	A"	691	691
20	A"	654	654
21	A"	560	560

Atom	x (Å)	y (Å)
N1	0.000	1.101
C2	-1.088	0.284
C3	1.117	0.306
N4	-0.740	-0.992
C5	0.633	-0.983
H6	-0.012	2.108
H7	-2.096	0.666
H8	2.112	0.717
H9	1.201	-1.899

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3612	1.3709	2.2203	2.1781	1.0064	2.1410	2.1463	3.2318
C2	1.3612		2.2052	1.3224	2.1371	2.1181	1.0781	3.2290	3.1627
C3	1.3709	2.2052		2.2658	1.3768	2.1255	3.2332	1.0761	2.2073
N4	2.2203	1.3224	2.2658		1.3732	3.1841	2.1421	3.3244	2.1419
C5	2.1781	2.1371	1.3768	1.3732		3.1568	3.1888	2.2525	1.0779
H6	1.0064	2.1181	2.1255	3.1841	3.1568		2.5347	2.5381	4.1862
H7	2.1410	1.0781	3.2332	2.1421	3.1888	2.5347		4.2082	4.1771
H8	2.1463	3.2290	1.0761	3.3244	2.2525	2.5381	4.2082		2.7704
H9	3.2318	3.1627	2.2073	2.1419	1.0779	4.1862	4.1771	2.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.650	N1	C2	H7	122.310
N1	C3	C5	104.877	N1	C3	H8	122.135
C2	N1	C3	107.637	C2	N1	H6	126.266
C2	N4	C5	104.879	C3	N1	H6	126.097
C3	C5	N4	110.956	C3	C5	H9	127.695
N4	C2	H7	126.039	N4	C5	H9	121.349
C5	C3	H8	132.988

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

using model chemistry: ROMP2/6-31G(2df,p)

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	-0.364
2	C	0.068
3	C	-0.114
4	N	-0.323
5	C	-0.085
6	H	0.320
7	H	0.173
8	H	0.172
9	H	0.154

<r²>	79.574
(<r²>)^1/2	8.920

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

using model chemistry: ROMP2/6-31G(2df,p)

States and conformations

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