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	hartrees
Energy at 0K	-39.059098
Energy at 298.15K	-39.065069
HF Energy	-39.059098
Nuclear repulsion energy	85.996087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3105	25.19
2	A₁	3043	2949	1.75
3	A₁	1686	1635	25.33
4	A₁	1419	1376	6.18
5	A₁	1386	1344	16.43
6	A₁	1245	1207	5.18
7	A₁	1018	987	3.31
8	A₁	913	885	12.82
9	A₂	1148	1113	0.00
10	A₂	908	880	0.00
11	A₂	539	523	0.00
12	B₁	3078	2984	0.59
13	B₁	1012	981	19.87
14	B₁	822	797	7.72
15	B₁	357	346	35.81
16	B₂	3189	3091	12.70
17	B₂	1749	1695	0.69
18	B₂	1382	1340	43.06
19	B₂	1240	1202	2.25
20	B₂	1076	1043	35.18
21	B₂	920	892	74.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.211
N2	0.000	0.997	0.282
N3	0.000	-0.997	0.282
C4	0.000	0.735	-0.953
C5	0.000	-0.735	-0.953
H6	-0.896	0.000	1.848
H7	0.896	0.000	1.848
H8	0.000	1.489	-1.737
H9	0.000	-1.489	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3630	1.3630	2.2853	2.2853	1.0993	1.0993	3.3027	3.3027
N2	1.3630		1.9949	1.2626	2.1276	2.0613	2.0613	2.0782	3.2028
N3	1.3630	1.9949		2.1276	1.2626	2.0613	2.0613	3.2028	2.0782
C4	2.2853	1.2626	2.1276		1.4699	3.0309	3.0309	1.0877	2.3578
C5	2.2853	2.1276	1.2626	1.4699		3.0309	3.0309	2.3578	1.0877
H6	1.0993	2.0613	2.0613	3.0309	3.0309		1.7923	3.9838	3.9838
H7	1.0993	2.0613	2.0613	3.0309	3.0309	1.7923		3.9838	3.9838
H8	3.3027	2.0782	3.2028	1.0877	2.3578	3.9838	3.9838		2.9772
H9	3.3027	3.2028	2.0782	2.3578	1.0877	3.9838	3.9838	2.9772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.960	C1	N3	C5	120.960
N2	C1	N3	94.080	N2	C1	H6	113.247
N2	C1	H7	113.247	N2	C4	C5	101.999
N2	C4	H8	124.143	N3	C1	H6	113.247
N3	C1	H7	113.247	N3	C5	C4	101.999
N3	C5	H9	124.143	C4	C5	H9	133.857
C5	C4	H8	133.857	H6	C1	H7	109.214

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: B3LYP/CEP-121G*

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	C	-0.519
2	N	0.116
3	N	0.116
4	C	-0.266
5	C	-0.266
6	H	0.223
7	H	0.223
8	H	0.187
9	H	0.187

<r²>	64.844
(<r²>)^1/2	8.053

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)