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	hartrees
Energy at 0K	-225.893394
Energy at 298.15K	-225.899431
HF Energy	-225.893394
Nuclear repulsion energy	167.202566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3106	15.06
2	A₁	3072	2942	0.01
3	A₁	1742	1669	19.26
4	A₁	1416	1356	0.03
5	A₁	1380	1322	27.34
6	A₁	1267	1213	5.46
7	A₁	1049	1005	1.75
8	A₁	940	900	13.05
9	A₂	1143	1095	0.00
10	A₂	940	901	0.00
11	A₂	555	532	0.00
12	B₁	3113	2981	0.40
13	B₁	1006	963	17.74
14	B₁	834	799	2.65
15	B₁	376	360	37.44
16	B₂	3227	3091	8.09
17	B₂	1812	1736	0.00
18	B₂	1397	1338	31.81
19	B₂	1240	1187	0.74
20	B₂	1090	1044	26.35
21	B₂	934	894	79.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.194
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.725	-0.941
C5	0.000	-0.725	-0.941
H6	-0.892	0.000	1.832
H7	0.892	0.000	1.832
H8	0.000	1.470	-1.729
H9	0.000	-1.470	-1.729

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3521	1.3521	2.2555	2.2555	1.0962	1.0962	3.2717	3.2717
N2	1.3521		1.9926	1.2513	2.1111	2.0483	2.0483	2.0639	3.1809
N3	1.3521	1.9926		2.1111	1.2513	2.0483	2.0483	3.1809	2.0639
C4	2.2555	1.2513	2.1111		1.4509	3.0021	3.0021	1.0836	2.3324
C5	2.2555	2.1111	1.2513	1.4509		3.0021	3.0021	2.3324	1.0836
H6	1.0962	2.0483	2.0483	3.0021	3.0021		1.7833	3.9539	3.9539
H7	1.0962	2.0483	2.0483	3.0021	3.0021	1.7833		3.9539	3.9539
H8	3.2717	2.0639	3.1809	1.0836	2.3324	3.9539	3.9539		2.9402
H9	3.2717	3.1809	2.0639	2.3324	1.0836	3.9539	3.9539	2.9402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.035	C1	N3	C5	120.035
N2	C1	N3	94.928	N2	C1	H6	113.158
N2	C1	H7	113.158	N2	C4	C5	102.501
N2	C4	H8	124.087	N3	C1	H6	113.158
N3	C1	H7	113.158	N3	C5	C4	102.501
N3	C5	H9	124.087	C4	C5	H9	133.411
C5	C4	H8	133.411	H6	C1	H7	108.858

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.173
2	N	-0.149
3	N	-0.149
4	C	-0.108
5	C	-0.108
6	H	0.189
7	H	0.189
8	H	0.154
9	H	0.154

<r²>	76.459
(<r²>)^1/2	8.744

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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