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	hartrees
Energy at 0K	-226.060545
Energy at 298.15K	-226.066567
HF Energy	-226.060545
Nuclear repulsion energy	166.967867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3115	14.67
2	A₁	3092	2962	0.34
3	A₁	1732	1659	19.25
4	A₁	1421	1361	0.57
5	A₁	1371	1313	35.42
6	A₁	1270	1217	4.48
7	A₁	1046	1002	0.34
8	A₁	935	896	11.13
9	A₂	1134	1087	0.00
10	A₂	920	882	0.00
11	A₂	545	522	0.00
12	B₁	3138	3005	1.57
13	B₁	995	953	22.92
14	B₁	828	794	4.45
15	B₁	368	352	37.50
16	B₂	3236	3100	4.44
17	B₂	1804	1728	0.35
18	B₂	1402	1343	37.91
19	B₂	1230	1178	1.13
20	B₂	1084	1038	31.14
21	B₂	922	883	69.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.198
N2	0.000	0.996	0.281
N3	0.000	-0.996	0.281
C4	0.000	0.725	-0.944
C5	0.000	-0.725	-0.944
H6	-0.895	0.000	1.832
H7	0.895	0.000	1.832
H8	0.000	1.473	-1.731
H9	0.000	-1.473	-1.731

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3536	1.3536	2.2607	2.2607	1.0969	1.0969	3.2783	3.2783
N2	1.3536		1.9929	1.2551	2.1128	2.0490	2.0490	2.0682	3.1859
N3	1.3536	1.9929		2.1128	1.2551	2.0490	2.0490	3.1859	2.0682
C4	2.2607	1.2551	2.1128		1.4494	3.0055	3.0055	1.0863	2.3347
C5	2.2607	2.1128	1.2551	1.4494		3.0055	3.0055	2.3347	1.0863
H6	1.0969	2.0490	2.0490	3.0055	3.0055		1.7891	3.9584	3.9584
H7	1.0969	2.0490	2.0490	3.0055	3.0055	1.7891		3.9584	3.9584
H8	3.2783	2.0682	3.1859	1.0863	2.3347	3.9584	3.9584		2.9465
H9	3.2783	3.1859	2.0682	2.3347	1.0863	3.9584	3.9584	2.9465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.089	C1	N3	C5	120.089
N2	C1	N3	94.813	N2	C1	H6	113.059
N2	C1	H7	113.059	N2	C4	C5	102.505
N2	C4	H8	123.937	N3	C1	H6	113.059
N3	C1	H7	113.059	N3	C5	C4	102.505
N3	C5	H9	123.937	C4	C5	H9	133.558
C5	C4	H8	133.558	H6	C1	H7	109.276

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

using model chemistry: B1B95/aug-cc-pVDZ

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	1.031
2	N	-0.356
3	N	-0.356
4	C	0.419
5	C	0.419
6	H	-0.291
7	H	-0.291
8	H	-0.287
9	H	-0.287

<r²>	77.171
(<r²>)^1/2	8.785

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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