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	hartrees
Energy at 0K	-226.280539
Energy at 298.15K	-226.286526
HF Energy	-226.280539
Nuclear repulsion energy	161.024094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3069	19.30
2	A₁	3043	2929	1.91
3	A₁	1552	1494	8.30
4	A₁	1404	1352	19.56
5	A₁	1345	1295	10.49
6	A₁	1001	963	1.29
7	A₁	964	928	1.39
8	A₁	848	816	4.91
9	A₂	1180	1136	0.00
10	A₂	984	947	0.00
11	A₂	576	555	0.00
12	B₁	3071	2956	0.66
13	B₁	1021	983	26.48
14	B₁	838	807	1.54
15	B₁	402	387	30.56
16	B₂	3175	3056	8.74
17	B₂	1655	1593	0.65
18	B₂	1293	1245	1.49
19	B₂	1262	1215	0.00
20	B₂	968	932	86.04
21	B₂	904	870	3.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.146
N2	0.000	1.091	0.284
N3	0.000	-1.091	0.284
C4	0.000	0.746	-0.913
C5	0.000	-0.746	-0.913
H6	-0.887	0.000	1.774
H7	0.887	0.000	1.774
H8	0.000	1.453	-1.724
H9	0.000	-1.453	-1.724

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3899	1.3899	2.1899	2.1899	1.0866	1.0866	3.2166	3.2166
N2	1.3899		2.1813	1.2462	2.1922	2.0479	2.0479	2.0406	3.2408
N3	1.3899	2.1813		2.1922	1.2462	2.0479	2.0479	3.2408	2.0406
C4	2.1899	1.2462	2.1922		1.4911	2.9259	2.9259	1.0759	2.3432
C5	2.1899	2.1922	1.2462	1.4911		2.9259	2.9259	2.3432	1.0759
H6	1.0866	2.0479	2.0479	2.9259	2.9259		1.7740	3.8897	3.8897
H7	1.0866	2.0479	2.0479	2.9259	2.9259	1.7740		3.8897	3.8897
H8	3.2166	2.0406	3.2408	1.0759	2.3432	3.8897	3.8897		2.9058
H9	3.2166	3.2408	2.0406	2.3432	1.0759	3.8897	3.8897	2.9058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.230	C1	N3	C5	112.230
N2	C1	N3	103.384	N2	C1	H6	110.980
N2	C1	H7	110.980	N2	C4	C5	106.078
N2	C4	H8	122.816	N3	C1	H6	110.980
N3	C1	H7	110.980	N3	C5	C4	106.078
N3	C5	H9	122.816	C4	C5	H9	131.107
C5	C4	H8	131.107	H6	C1	H7	109.439

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

using model chemistry: B3LYP/Def2TZVPP

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	0.085
2	N	-0.217
3	N	-0.217
4	C	-0.071
5	C	-0.071
6	H	0.109
7	H	0.109
8	H	0.138
9	H	0.138

<r²>	81.446
(<r²>)^1/2	9.025

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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