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	hartrees
Energy at 0K	-224.931411
Energy at 298.15K	-224.937368
HF Energy	-224.931411
Nuclear repulsion energy	167.281031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3080	16.31
2	A₁	2979	2930	2.49
3	A₁	1689	1662	16.10
4	A₁	1381	1359	0.00
5	A₁	1309	1287	49.77
6	A₁	1244	1224	9.06
7	A₁	1030	1014	2.15
8	A₁	913	898	13.95
9	A₂	1095	1078	0.00
10	A₂	887	873	0.00
11	A₂	545	536	0.00
12	B₁	3014	2965	3.69
13	B₁	953	937	17.95
14	B₁	797	784	7.64
15	B₁	381	375	42.53
16	B₂	3117	3066	5.62
17	B₂	1759	1730	0.77
18	B₂	1352	1330	37.91
19	B₂	1181	1162	0.24
20	B₂	1055	1038	24.28
21	B₂	917	902	87.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.188
N2	0.000	0.995	0.283
N3	0.000	-0.995	0.283
C4	0.000	0.722	-0.941
C5	0.000	-0.722	-0.941
H6	-0.895	0.000	1.837
H7	0.895	0.000	1.837
H8	0.000	1.478	-1.731
H9	0.000	-1.478	-1.731

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3451	1.3451	2.2481	2.2481	1.1057	1.1057	3.2721	3.2721
N2	1.3451		1.9909	1.2546	2.1090	2.0512	2.0512	2.0715	3.1903
N3	1.3451	1.9909		2.1090	1.2546	2.0512	2.0512	3.1903	2.0715
C4	2.2481	1.2546	2.1090		1.4434	3.0071	3.0071	1.0939	2.3377
C5	2.2481	2.1090	1.2546	1.4434		3.0071	3.0071	2.3377	1.0939
H6	1.1057	2.0512	2.0512	3.0071	3.0071		1.7897	3.9651	3.9651
H7	1.1057	2.0512	2.0512	3.0071	3.0071	1.7897		3.9651	3.9651
H8	3.2721	2.0715	3.1903	1.0939	2.3377	3.9651	3.9651		2.9569
H9	3.2721	3.1903	2.0715	2.3377	1.0939	3.9651	3.9651	2.9569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.664	C1	N3	C5	119.664
N2	C1	N3	95.469	N2	C1	H6	113.272
N2	C1	H7	113.272	N2	C4	C5	102.602
N2	C4	H8	123.631	N3	C1	H6	113.272
N3	C1	H7	113.272	N3	C5	C4	102.602
N3	C5	H9	123.631	C4	C5	H9	133.767
C5	C4	H8	133.767	H6	C1	H7	108.048

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

using model chemistry: LSDA/6-311G*

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	-0.326
2	N	-0.223
3	N	-0.223
4	C	-0.146
5	C	-0.146
6	H	0.297
7	H	0.297
8	H	0.235
9	H	0.235

<r²>	76.766
(<r²>)^1/2	8.762

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

using model chemistry: LSDA/6-311G*

States and conformations

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