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	hartrees
Energy at 0K	-225.936851
Energy at 298.15K	-225.942935
HF Energy	-225.936851
Nuclear repulsion energy	166.036608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3323	3169	9.35
2	A₁	3128	2983	2.09
3	A₁	1714	1635	22.20
4	A₁	1451	1384	26.03
5	A₁	1395	1330	5.66
6	A₁	1270	1211	9.65
7	A₁	1052	1004	6.32
8	A₁	947	903	9.09
9	A₂	1167	1113	0.00
10	A₂	940	896	0.00
11	A₂	568	542	0.00
12	B₁	3178	3031	0.88
13	B₁	1041	992	17.11
14	B₁	852	812	9.53
15	B₁	400	381	54.59
16	B₂	3306	3153	7.63
17	B₂	1781	1698	0.05
18	B₂	1365	1302	11.67
19	B₂	1275	1216	1.91
20	B₂	1096	1045	38.55
21	B₂	950	906	81.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.213
N2	0.000	0.998	0.282
N3	0.000	-0.998	0.282
C4	0.000	0.730	-0.954
C5	0.000	-0.730	-0.954
H6	-0.890	0.000	1.844
H7	0.890	0.000	1.844
H8	0.000	1.469	-1.737
H9	0.000	-1.469	-1.737

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3643	1.3643	2.2865	2.2865	1.0906	1.0906	3.2957	3.2957
N2	1.3643		1.9952	1.2646	2.1245	2.0556	2.0556	2.0738	3.1877
N3	1.3643	1.9952		2.1245	1.2646	2.0556	2.0556	3.1877	2.0738
C4	2.2865	1.2646	2.1245		1.4607	3.0252	3.0252	1.0767	2.3345
C5	2.2865	2.1245	1.2646	1.4607		3.0252	3.0252	2.3345	1.0767
H6	1.0906	2.0556	2.0556	3.0252	3.0252		1.7790	3.9717	3.9717
H7	1.0906	2.0556	2.0556	3.0252	3.0252	1.7790		3.9717	3.9717
H8	3.2957	2.0738	3.1877	1.0767	2.3345	3.9717	3.9717		2.9376
H9	3.2957	3.1877	2.0738	2.3345	1.0767	3.9717	3.9717	2.9376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.812	C1	N3	C5	120.812
N2	C1	N3	93.973	N2	C1	H6	113.247
N2	C1	H7	113.247	N2	C4	C5	102.201
N2	C4	H8	124.496	N3	C1	H6	113.247
N3	C1	H7	113.247	N3	C5	C4	102.201
N3	C5	H9	124.496	C4	C5	H9	133.303
C5	C4	H8	133.303	H6	C1	H7	109.297

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

using model chemistry: B1B95/6-31G

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	-0.100
2	N	-0.388
3	N	-0.388
4	C	-0.010
5	C	-0.010
6	H	0.255
7	H	0.255
8	H	0.193
9	H	0.193

<r²>	77.670
(<r²>)^1/2	8.813

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

using model chemistry: B1B95/6-31G

States and conformations

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