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	hartrees
Energy at 0K	-224.842511
Energy at 298.15K	-224.848564
HF Energy	-224.842511
Nuclear repulsion energy	165.647127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3148	10.76
2	A₁	3082	2974	0.25
3	A₁	1680	1621	23.51
4	A₁	1449	1398	15.56
5	A₁	1355	1307	1.02
6	A₁	1235	1192	8.02
7	A₁	1023	988	16.23
8	A₁	887	856	5.64
9	A₂	1177	1135	0.00
10	A₂	959	925	0.00
11	A₂	577	557	0.00
12	B₁	3121	3011	0.18
13	B₁	1013	978	18.12
14	B₁	858	828	7.55
15	B₁	381	368	46.69
16	B₂	3245	3132	13.43
17	B₂	1731	1671	0.15
18	B₂	1314	1268	10.60
19	B₂	1258	1214	0.91
20	B₂	1065	1027	29.96
21	B₂	969	935	91.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.218
N2	0.000	0.998	0.281
N3	0.000	-0.998	0.281
C4	0.000	0.739	-0.953
C5	0.000	-0.739	-0.953
H6	-0.898	0.000	1.843
H7	0.898	0.000	1.843
H8	0.000	1.467	-1.749
H9	0.000	-1.467	-1.749

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3689	1.3689	2.2940	2.2940	1.0934	1.0934	3.3099	3.3099
N2	1.3689		1.9960	1.2617	2.1311	2.0590	2.0590	2.0835	3.1933
N3	1.3689	1.9960		2.1311	1.2617	2.0590	2.0590	3.1933	2.0835
C4	2.2940	1.2617	2.1311		1.4779	3.0282	3.0282	1.0782	2.3450
C5	2.2940	2.1311	1.2617	1.4779		3.0282	3.0282	2.3450	1.0782
H6	1.0934	2.0590	2.0590	3.0282	3.0282		1.7953	3.9819	3.9819
H7	1.0934	2.0590	2.0590	3.0282	3.0282	1.7953		3.9819	3.9819
H8	3.3099	2.0835	3.1933	1.0782	2.3450	3.9819	3.9819		2.9342
H9	3.3099	3.1933	2.0835	2.3450	1.0782	3.9819	3.9819	2.9342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.344	C1	N3	C5	121.344
N2	C1	N3	93.613	N2	C1	H6	113.007
N2	C1	H7	113.007	N2	C4	C5	101.849
N2	C4	H8	125.671	N3	C1	H6	113.007
N3	C1	H7	113.007	N3	C5	C4	101.849
N3	C5	H9	125.671	C4	C5	H9	132.479
C5	C4	H8	132.479	H6	C1	H7	110.359

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.068
2	N	-0.495
3	N	-0.495
4	C	0.036
5	C	0.036
6	H	0.281
7	H	0.281
8	H	0.211
9	H	0.211

<r²>	77.915
(<r²>)^1/2	8.827

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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