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	hartrees
Energy at 0K	-226.207972
Energy at 298.15K	-226.214011
HF Energy	-226.207972
Nuclear repulsion energy	167.038823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3105	15.94
2	A₁	3045	2946	0.09
3	A₁	1689	1634	23.49
4	A₁	1407	1361	2.05
5	A₁	1385	1340	28.55
6	A₁	1246	1206	4.25
7	A₁	1030	996	1.76
8	A₁	934	903	9.77
9	A₂	1146	1109	0.00
10	A₂	932	902	0.00
11	A₂	551	533	0.00
12	B₁	3075	2975	0.93
13	B₁	1007	975	21.22
14	B₁	834	807	5.18
15	B₁	376	364	37.12
16	B₂	3196	3092	4.69
17	B₂	1760	1703	0.60
18	B₂	1379	1334	34.77
19	B₂	1246	1205	1.79
20	B₂	1077	1042	37.84
21	B₂	937	907	67.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.199
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	1.833
H7	0.890	0.000	1.833
H8	0.000	1.467	-1.729
H9	0.000	-1.467	-1.729

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3556	1.3556	2.2615	2.2615	1.0930	1.0930	3.2748	3.2748
N2	1.3556		1.9934	1.2526	2.1126	2.0490	2.0490	2.0632	3.1791
N3	1.3556	1.9934		2.1126	1.2526	2.0490	2.0490	3.1791	2.0632
C4	2.2615	1.2526	2.1126		1.4519	3.0046	3.0046	1.0803	2.3298
C5	2.2615	2.1126	1.2526	1.4519		3.0046	3.0046	2.3298	1.0803
H6	1.0930	2.0490	2.0490	3.0046	3.0046		1.7798	3.9540	3.9540
H7	1.0930	2.0490	2.0490	3.0046	3.0046	1.7798		3.9540	3.9540
H8	3.2748	2.0632	3.1791	1.0803	2.3298	3.9540	3.9540		2.9345
H9	3.2748	3.1791	2.0632	2.3298	1.0803	3.9540	3.9540	2.9345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.190	C1	N3	C5	120.190
N2	C1	N3	94.655	N2	C1	H6	113.174
N2	C1	H7	113.174	N2	C4	C5	102.483
N2	C4	H8	124.189	N3	C1	H6	113.174
N3	C1	H7	113.174	N3	C5	C4	102.483
N3	C5	H9	124.189	C4	C5	H9	133.329
C5	C4	H8	133.329	H6	C1	H7	109.017

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.164
2	N	-0.396
3	N	-0.396
4	C	-0.309
5	C	-0.309
6	H	0.287
7	H	0.287
8	H	0.499
9	H	0.499

<r²>	77.317
(<r²>)^1/2	8.793

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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