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	hartrees
Energy at 0K	-225.983105
Energy at 298.15K	-225.989053
HF Energy	-225.983105
Nuclear repulsion energy	166.283137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3156	24.74
2	A₁	2993	2993	1.16
3	A₁	1669	1669	20.71
4	A₁	1371	1371	3.11
5	A₁	1349	1349	18.06
6	A₁	1234	1234	6.21
7	A₁	1012	1012	3.73
8	A₁	900	900	11.86
9	A₂	1117	1117	0.00
10	A₂	897	897	0.00
11	A₂	536	536	0.00
12	B₁	3028	3028	0.01
13	B₁	982	982	15.42
14	B₁	804	804	3.27
15	B₁	363	363	35.60
16	B₂	3140	3140	15.88
17	B₂	1725	1725	0.19
18	B₂	1336	1336	31.90
19	B₂	1208	1208	1.90
20	B₂	1061	1061	21.91
21	B₂	928	928	80.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.203
N2	0.000	0.997	0.283
N3	0.000	-0.997	0.283
C4	0.000	0.731	-0.950
C5	0.000	-0.731	-0.950
H6	-0.895	0.000	1.844
H7	0.895	0.000	1.844
H8	0.000	1.484	-1.735
H9	0.000	-1.484	-1.735

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3571	1.3571	2.2738	2.2738	1.1005	1.1005	3.2917	3.2917
N2	1.3571		1.9937	1.2605	2.1225	2.0573	2.0573	2.0753	3.1976
N3	1.3571	1.9937		2.1225	1.2605	2.0573	2.0573	3.1976	2.0753
C4	2.2738	1.2605	2.1225		1.4628	3.0233	3.0233	1.0876	2.3505
C5	2.2738	2.1225	1.2605	1.4628		3.0233	3.0233	2.3505	1.0876
H6	1.1005	2.0573	2.0573	3.0233	3.0233		1.7896	3.9763	3.9763
H7	1.1005	2.0573	2.0573	3.0233	3.0233	1.7896		3.9763	3.9763
H8	3.2917	2.0753	3.1976	1.0876	2.3505	3.9763	3.9763		2.9681
H9	3.2917	3.1976	2.0753	2.3505	1.0876	3.9763	3.9763	2.9681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.571	C1	N3	C5	120.571
N2	C1	N3	94.542	N2	C1	H6	113.266
N2	C1	H7	113.266	N2	C4	C5	102.158
N2	C4	H8	124.052	N3	C1	H6	113.266
N3	C1	H7	113.266	N3	C5	C4	102.158
N3	C5	H9	124.052	C4	C5	H9	133.790
C5	C4	H8	133.790	H6	C1	H7	108.796

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

using model chemistry: B97D3/6-31G(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	C	-0.146
2	N	-0.131
3	N	-0.131
4	C	-0.094
5	C	-0.094
6	H	0.168
7	H	0.168
8	H	0.130
9	H	0.130

<r²>	77.151
(<r²>)^1/2	8.784

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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