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	hartrees
Energy at 0K	-224.771694
Energy at 298.15K	-224.777925
HF Energy	-224.771694
Nuclear repulsion energy	168.100050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3401	3076	22.93
2	A₁	3243	2933	7.32
3	A₁	1892	1711	33.86
4	A₁	1577	1426	1.94
5	A₁	1523	1377	18.52
6	A₁	1327	1200	1.87
7	A₁	1108	1002	2.56
8	A₁	1021	923	16.13
9	A₂	1275	1153	0.00
10	A₂	1035	936	0.00
11	A₂	591	535	0.00
12	B₁	3284	2970	5.03
13	B₁	1137	1029	27.93
14	B₁	919	831	5.59
15	B₁	399	361	39.20
16	B₂	3384	3061	11.78
17	B₂	1959	1772	0.10
18	B₂	1550	1402	49.95
19	B₂	1369	1238	2.56
20	B₂	1167	1055	47.97
21	B₂	1004	908	68.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.192
N2	0.000	0.997	0.273
N3	0.000	-0.997	0.273
C4	0.000	0.727	-0.930
C5	0.000	-0.727	-0.930
H6	-0.887	0.000	1.812
H7	0.887	0.000	1.812
H8	0.000	1.457	-1.716
H9	0.000	-1.457	-1.716

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3556	1.3556	2.2430	2.2430	1.0826	1.0826	3.2524	3.2524
N2	1.3556		1.9934	1.2330	2.1019	2.0372	2.0372	2.0414	3.1588
N3	1.3556	1.9934		2.1019	1.2330	2.0372	2.0372	3.1588	2.0414
C4	2.2430	1.2330	2.1019		1.4538	2.9727	2.9727	1.0728	2.3212
C5	2.2430	2.1019	1.2330	1.4538		2.9727	2.9727	2.3212	1.0728
H6	1.0826	2.0372	2.0372	2.9727	2.9727		1.7743	3.9191	3.9191
H7	1.0826	2.0372	2.0372	2.9727	2.9727	1.7743		3.9191	3.9191
H8	3.2524	2.0414	3.1588	1.0728	2.3212	3.9191	3.9191		2.9147
H9	3.2524	3.1588	2.0414	2.3212	1.0728	3.9191	3.9191	2.9147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.032	C1	N3	C5	120.032
N2	C1	N3	94.654	N2	C1	H6	112.862
N2	C1	H7	112.862	N2	C4	C5	102.641
N2	C4	H8	124.445	N3	C1	H6	112.862
N3	C1	H7	112.862	N3	C5	C4	102.641
N3	C5	H9	124.445	C4	C5	H9	132.914
C5	C4	H8	132.914	H6	C1	H7	110.053

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

using model chemistry: HF/6-311G*

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	-0.139
2	N	-0.341
3	N	-0.341
4	C	-0.081
5	C	-0.081
6	H	0.257
7	H	0.257
8	H	0.236
9	H	0.236

<r²>	76.282
(<r²>)^1/2	8.734

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

using model chemistry: HF/6-311G*

States and conformations

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