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	hartrees
Energy at 0K	-224.027874
Energy at 298.15K	-224.033862
HF Energy	-223.543101
Nuclear repulsion energy	160.241162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3602	3602
2	A'	3329	3329
3	A'	3308	3308
4	A'	3303	3303
5	A'	1516	1516
6	A'	1457	1457
7	A'	1398	1398
8	A'	1323	1323
9	A'	1249	1249
10	A'	1163	1163
11	A'	1088	1088
12	A'	1083	1083
13	A'	1030	1030
14	A'	953	953
15	A'	908	908
16	A"	848	848
17	A"	817	817
18	A"	734	734
19	A"	680	680
20	A"	656	656
21	A"	611	611

Atom	x (Å)	y (Å)
N1	0.000	1.126
C2	-1.116	0.291
C3	1.137	0.302
N4	-0.760	-1.008
C5	0.660	-0.997
H6	-0.000	2.139
H7	-2.126	0.668
H8	2.138	0.702
H9	1.223	-1.915

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3939	1.4041	2.2650	2.2235	1.0131	2.1744	2.1796	3.2779
C2	1.3939		2.2534	1.3470	2.1946	2.1586	1.0774	3.2800	3.2158
C3	1.4041	2.2534		2.3055	1.3843	2.1605	3.2832	1.0776	2.2191
N4	2.2650	1.3470	2.3055		1.4203	3.2372	2.1618	3.3646	2.1809
C5	2.2235	2.1946	1.3843	1.4203		3.2051	3.2457	2.2516	1.0768
H6	1.0131	2.1586	2.1605	3.2372	3.2051		2.5847	2.5765	4.2348
H7	2.1744	1.0774	3.2832	2.1618	3.2457	2.5847		4.2637	4.2294
H8	2.1796	3.2800	1.0776	3.3646	2.2516	2.5765	4.2637		2.7722
H9	3.2779	3.2158	2.2191	2.1809	1.0768	4.2348	4.2294	2.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.451	N1	C2	H7	122.738
N1	C3	C5	105.767	N1	C3	H8	122.325
C2	N1	C3	107.294	C2	N1	H6	126.766
C2	N4	C5	104.912	C3	N1	H6	125.940
C3	C5	N4	110.576	C3	C5	H9	128.332
N4	C2	H7	125.811	N4	C5	H9	121.091
C5	C3	H8	131.908

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

using model chemistry: ROMP2/3-21G*

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	-0.865
2	C	0.350
3	C	0.028
4	N	-0.590
5	C	-0.078
6	H	0.378
7	H	0.267
8	H	0.263
9	H	0.247

<r²>	82.247
(<r²>)^1/2	9.069

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

using model chemistry: ROMP2/3-21G*

States and conformations

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