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	hartrees
Energy at 0K	-225.858385
Energy at 298.15K	-225.864405
HF Energy	-225.858385
Nuclear repulsion energy	167.025512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3105	15.04
2	A₁	3097	2943	0.02
3	A₁	1755	1668	18.74
4	A₁	1439	1368	2.02
5	A₁	1408	1338	23.16
6	A₁	1280	1216	6.08
7	A₁	1056	1004	1.77
8	A₁	944	897	12.80
9	A₂	1157	1099	0.00
10	A₂	927	881	0.00
11	A₂	552	525	0.00
12	B₁	3140	2984	0.08
13	B₁	1015	965	17.57
14	B₁	831	789	4.26
15	B₁	374	356	41.58
16	B₂	3251	3090	10.13
17	B₂	1827	1736	0.07
18	B₂	1418	1348	33.92
19	B₂	1253	1190	0.90
20	B₂	1100	1045	30.72
21	B₂	931	885	77.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.197
N2	0.000	0.996	0.281
N3	0.000	-0.996	0.281
C4	0.000	0.725	-0.943
C5	0.000	-0.725	-0.943
H6	-0.894	0.000	1.832
H7	0.894	0.000	1.832
H8	0.000	1.473	-1.730
H9	0.000	-1.473	-1.730

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3532	1.3532	2.2596	2.2596	1.0966	1.0966	3.2761	3.2761
N2	1.3532		1.9929	1.2542	2.1126	2.0486	2.0486	2.0665	3.1844
N3	1.3532	1.9929		2.1126	1.2542	2.0486	2.0486	3.1844	2.0665
C4	2.2596	1.2542	2.1126		1.4502	3.0045	3.0045	1.0850	2.3342
C5	2.2596	2.1126	1.2542	1.4502		3.0045	3.0045	2.3342	1.0850
H6	1.0966	2.0486	2.0486	3.0045	3.0045		1.7875	3.9564	3.9564
H7	1.0966	2.0486	2.0486	3.0045	3.0045	1.7875		3.9564	3.9564
H8	3.2761	2.0665	3.1844	1.0850	2.3342	3.9564	3.9564		2.9454
H9	3.2761	3.1844	2.0665	2.3342	1.0850	3.9564	3.9564	2.9454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.083	C1	N3	C5	120.083
N2	C1	N3	94.845	N2	C1	H6	113.078
N2	C1	H7	113.078	N2	C4	C5	102.494
N2	C4	H8	123.949	N3	C1	H6	113.078
N3	C1	H7	113.078	N3	C5	C4	102.494
N3	C5	H9	123.949	C4	C5	H9	133.556
C5	C4	H8	133.556	H6	C1	H7	109.188

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

using model chemistry: PBE1PBE/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	-0.098
2	N	-0.362
3	N	-0.362
4	C	-0.018
5	C	-0.018
6	H	0.240
7	H	0.240
8	H	0.190
9	H	0.190

<r²>	76.662
(<r²>)^1/2	8.756

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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