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	hartrees
Energy at 0K	-226.127567
Energy at 298.15K	-226.133569
HF Energy	-226.127567
Nuclear repulsion energy	160.922517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3087	15.74
2	A₁	3083	2936	1.31
3	A₁	1601	1524	5.77
4	A₁	1413	1346	23.25
5	A₁	1353	1289	14.69
6	A₁	1026	977	0.54
7	A₁	983	936	1.58
8	A₁	858	817	5.60
9	A₂	1201	1144	0.00
10	A₂	991	943	0.00
11	A₂	579	552	0.00
12	B₁	3126	2977	0.46
13	B₁	1030	981	31.11
14	B₁	847	806	1.55
15	B₁	389	370	33.78
16	B₂	3229	3075	7.09
17	B₂	1698	1617	1.24
18	B₂	1319	1256	2.39
19	B₂	1275	1214	0.33
20	B₂	1011	962	72.26
21	B₂	909	866	15.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.148
N2	0.000	1.091	0.285
N3	0.000	-1.091	0.285
C4	0.000	0.746	-0.915
C5	0.000	-0.746	-0.915
H6	-0.888	0.000	1.775
H7	0.888	0.000	1.775
H8	0.000	1.454	-1.725
H9	0.000	-1.454	-1.725

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3908	1.3908	2.1931	2.1931	1.0872	1.0872	3.2203	3.2203
N2	1.3908		2.1818	1.2484	2.1936	2.0490	2.0490	2.0431	3.2433
N3	1.3908	2.1818		2.1936	1.2484	2.0490	2.0490	3.2433	2.0431
C4	2.1931	1.2484	2.1936		1.4911	2.9289	2.9289	1.0768	2.3443
C5	2.1931	2.1936	1.2484	1.4911		2.9289	2.9289	2.3443	1.0768
H6	1.0872	2.0490	2.0490	2.9289	2.9289		1.7763	3.8930	3.8930
H7	1.0872	2.0490	2.0490	2.9289	2.9289	1.7763		3.8930	3.8930
H8	3.2203	2.0431	3.2433	1.0768	2.3443	3.8930	3.8930		2.9082
H9	3.2203	3.2433	2.0431	2.3443	1.0768	3.8930	3.8930	2.9082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.280	C1	N3	C5	112.280
N2	C1	N3	103.322	N2	C1	H6	110.964
N2	C1	H7	110.964	N2	C4	C5	106.059
N2	C4	H8	122.791	N3	C1	H6	110.964
N3	C1	H7	110.964	N3	C5	C4	106.059
N3	C5	H9	122.791	C4	C5	H9	131.150
C5	C4	H8	131.150	H6	C1	H7	109.550

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

using model chemistry: wB97X-D/6-31+G**

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	-0.228
2	N	-0.232
3	N	-0.232
4	C	-0.023
5	C	-0.023
6	H	0.198
7	H	0.198
8	H	0.171
9	H	0.171

<r²>	81.498
(<r²>)^1/2	9.028

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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