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	hartrees
Energy at 0K	-226.136267
Energy at 298.15K	-226.142265
HF Energy	-226.136267
Nuclear repulsion energy	166.452068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3122	14.13
2	A₁	3061	2951	0.20
3	A₁	1706	1645	22.32
4	A₁	1416	1366	1.74
5	A₁	1390	1340	28.10
6	A₁	1256	1211	4.72
7	A₁	1035	998	1.35
8	A₁	929	896	9.49
9	A₂	1144	1103	0.00
10	A₂	915	882	0.00
11	A₂	543	523	0.00
12	B₁	3097	2986	0.66
13	B₁	1008	972	20.64
14	B₁	826	797	5.75
15	B₁	365	352	41.50
16	B₂	3224	3108	5.10
17	B₂	1776	1713	1.32
18	B₂	1389	1339	39.98
19	B₂	1247	1202	1.47
20	B₂	1083	1044	38.23
21	B₂	926	893	69.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.205
N2	0.000	0.997	0.282
N3	0.000	-0.997	0.282
C4	0.000	0.728	-0.949
C5	0.000	-0.728	-0.949
H6	-0.894	0.000	1.841
H7	0.894	0.000	1.841
H8	0.000	1.475	-1.734
H9	0.000	-1.475	-1.734

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3584	1.3584	2.2732	2.2732	1.0969	1.0969	3.2881	3.2881
N2	1.3584		1.9940	1.2602	2.1189	2.0547	2.0547	2.0720	3.1899
N3	1.3584	1.9940		2.1189	1.2602	2.0547	2.0547	3.1899	2.0720
C4	2.2732	1.2602	2.1189		1.4550	3.0184	3.0184	1.0839	2.3381
C5	2.2732	2.1189	1.2602	1.4550		3.0184	3.0184	2.3381	1.0839
H6	1.0969	2.0547	2.0547	3.0184	3.0184		1.7872	3.9690	3.9690
H7	1.0969	2.0547	2.0547	3.0184	3.0184	1.7872		3.9690	3.9690
H8	3.2881	2.0720	3.1899	1.0839	2.3381	3.9690	3.9690		2.9498
H9	3.2881	3.1899	2.0720	2.3381	1.0839	3.9690	3.9690	2.9498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.432	C1	N3	C5	120.432
N2	C1	N3	94.441	N2	C1	H6	113.195
N2	C1	H7	113.195	N2	C4	C5	102.347
N2	C4	H8	124.062	N3	C1	H6	113.195
N3	C1	H7	113.195	N3	C5	C4	102.347
N3	C5	H9	124.062	C4	C5	H9	133.591
C5	C4	H8	133.591	H6	C1	H7	109.110

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

using model chemistry: B3LYP/6-31+G**

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	-0.119
2	N	-0.272
3	N	-0.272
4	C	-0.004
5	C	-0.004
6	H	0.191
7	H	0.191
8	H	0.144
9	H	0.144

<r²>	77.814
(<r²>)^1/2	8.821

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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