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	hartrees
Energy at 0K	-225.848146
Energy at 298.15K	-225.854055
HF Energy	-225.848146
Nuclear repulsion energy	165.977210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3113	17.46
2	A₁	2991	2950	0.00
3	A₁	1676	1653	16.83
4	A₁	1377	1358	0.99
5	A₁	1339	1320	25.09
6	A₁	1241	1224	7.15
7	A₁	1016	1002	2.34
8	A₁	897	884	12.62
9	A₂	1100	1085	0.00
10	A₂	880	868	0.00
11	A₂	530	523	0.00
12	B₁	3028	2986	0.22
13	B₁	965	951	14.82
14	B₁	792	781	3.82
15	B₁	359	354	40.02
16	B₂	3141	3098	13.72
17	B₂	1738	1714	0.39
18	B₂	1345	1327	32.77
19	B₂	1196	1180	0.87
20	B₂	1058	1043	24.30
21	B₂	898	886	80.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.206
N2	0.000	0.997	0.285
N3	0.000	-0.997	0.285
C4	0.000	0.729	-0.953
C5	0.000	-0.729	-0.953
H6	-0.898	0.000	1.850
H7	0.898	0.000	1.850
H8	0.000	1.489	-1.739
H9	0.000	-1.489	-1.739

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3573	1.3573	2.2789	2.2789	1.1053	1.1053	3.3000	3.3000
N2	1.3573		1.9938	1.2665	2.1243	2.0620	2.0620	2.0828	3.2056
N3	1.3573	1.9938		2.1243	1.2665	2.0620	2.0620	3.2056	2.0828
C4	2.2789	1.2665	2.1243		1.4589	3.0330	3.0330	1.0931	2.3537
C5	2.2789	2.1243	1.2665	1.4589		3.0330	3.0330	2.3537	1.0931
H6	1.1053	2.0620	2.0620	3.0330	3.0330		1.7956	3.9886	3.9886
H7	1.1053	2.0620	2.0620	3.0330	3.0330	1.7956		3.9886	3.9886
H8	3.3000	2.0828	3.2056	1.0931	2.3537	3.9886	3.9886		2.9783
H9	3.3000	3.2056	2.0828	2.3537	1.0931	3.9886	3.9886	2.9783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.546	C1	N3	C5	120.546
N2	C1	N3	94.525	N2	C1	H6	113.321
N2	C1	H7	113.321	N2	C4	C5	102.191
N2	C4	H8	123.778	N3	C1	H6	113.321
N3	C1	H7	113.321	N3	C5	C4	102.191
N3	C5	H9	123.778	C4	C5	H9	134.031
C5	C4	H8	134.031	H6	C1	H7	108.629

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

using model chemistry: PBEPBEultrafine/6-31G**

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	0.018
2	N	-0.357
3	N	-0.357
4	C	0.044
5	C	0.044
6	H	0.185
7	H	0.185
8	H	0.119
9	H	0.119

<r²>	77.470
(<r²>)^1/2	8.802

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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