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	hartrees
Energy at 0K	-226.202763
Energy at 298.15K	-226.208798
HF Energy	-226.202763
Nuclear repulsion energy	167.046016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3208	15.59
2	A₁	3043	3043	0.07
3	A₁	1691	1691	23.14
4	A₁	1408	1408	2.34
5	A₁	1388	1388	28.05
6	A₁	1247	1247	4.32
7	A₁	1030	1030	1.79
8	A₁	934	934	9.72
9	A₂	1147	1147	0.00
10	A₂	930	930	0.00
11	A₂	550	550	0.00
12	B₁	3071	3071	0.97
13	B₁	1008	1008	20.81
14	B₁	834	834	5.40
15	B₁	377	377	37.54
16	B₂	3195	3195	4.60
17	B₂	1763	1763	0.64
18	B₂	1381	1381	34.45
19	B₂	1249	1249	1.71
20	B₂	1079	1079	38.60
21	B₂	938	938	67.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.198
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.726	-0.943
C5	0.000	-0.726	-0.943
H6	-0.890	0.000	1.834
H7	0.890	0.000	1.834
H8	0.000	1.467	-1.730
H9	0.000	-1.467	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3555	1.3555	2.2612	2.2612	1.0932	1.0932	3.2749	3.2749
N2	1.3555		1.9934	1.2524	2.1125	2.0494	2.0494	2.0636	3.1790
N3	1.3555	1.9934		2.1125	1.2524	2.0494	2.0494	3.1790	2.0636
C4	2.2612	1.2524	2.1125		1.4518	3.0050	3.0050	1.0805	2.3295
C5	2.2612	2.1125	1.2524	1.4518		3.0050	3.0050	2.3295	1.0805
H6	1.0932	2.0494	2.0494	3.0050	3.0050		1.7791	3.9549	3.9549
H7	1.0932	2.0494	2.0494	3.0050	3.0050	1.7791		3.9549	3.9549
H8	3.2749	2.0636	3.1790	1.0805	2.3295	3.9549	3.9549		2.9336
H9	3.2749	3.1790	2.0636	2.3295	1.0805	3.9549	3.9549	2.9336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.182	C1	N3	C5	120.182
N2	C1	N3	94.663	N2	C1	H6	113.200
N2	C1	H7	113.200	N2	C4	C5	102.486
N2	C4	H8	124.225	N3	C1	H6	113.200
N3	C1	H7	113.200	N3	C5	C4	102.486
N3	C5	H9	124.225	C4	C5	H9	133.288
C5	C4	H8	133.288	H6	C1	H7	108.922

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	0.552
2	N	-0.911
3	N	-0.911
4	C	0.276
5	C	0.276
6	H	0.166
7	H	0.166
8	H	0.193
9	H	0.193

<r²>	77.312
(<r²>)^1/2	8.793

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

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