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	hartrees
Energy at 0K	-226.057804
Energy at 298.15K	-226.063848
HF Energy	-226.057804
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3259	15.61
2	A₁	3081	3081	0.18
3	A₁	1750	1750	18.95
4	A₁	1430	1430	0.00
5	A₁	1394	1394	26.67
6	A₁	1269	1269	4.83
7	A₁	1050	1050	1.70
8	A₁	947	947	12.55
9	A₂	1162	1162	0.00
10	A₂	952	952	0.00
11	A₂	557	557	0.00
12	B₁	3128	3128	0.10
13	B₁	1015	1015	19.30
14	B₁	844	844	2.50
15	B₁	363	363	37.80
16	B₂	3243	3243	7.75
17	B₂	1823	1823	0.01
18	B₂	1414	1414	30.39
19	B₂	1263	1263	0.86
20	B₂	1099	1099	31.26
21	B₂	941	941	76.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.198
N2	0.000	0.997	0.280
N3	0.000	-0.997	0.280
C4	0.000	0.727	-0.942
C5	0.000	-0.727	-0.942
H6	-0.894	0.000	1.830
H7	0.894	0.000	1.830
H8	0.000	1.470	-1.728
H9	0.000	-1.470	-1.728

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3551	1.3551	2.2594	2.2594	1.0944	1.0944	3.2744	3.2744
N2	1.3551		1.9933	1.2508	2.1121	2.0480	2.0480	2.0629	3.1803
N3	1.3551	1.9933		2.1121	1.2508	2.0480	2.0480	3.1803	2.0629
C4	2.2594	1.2508	2.1121		1.4530	3.0011	3.0011	1.0822	2.3328
C5	2.2594	2.1121	1.2508	1.4530		3.0011	3.0011	2.3328	1.0822
H6	1.0944	2.0480	2.0480	3.0011	3.0011		1.7871	3.9519	3.9519
H7	1.0944	2.0480	2.0480	3.0011	3.0011	1.7871		3.9519	3.9519
H8	3.2744	2.0629	3.1803	1.0822	2.3328	3.9519	3.9519		2.9393
H9	3.2744	3.1803	2.0629	2.3328	1.0822	3.9519	3.9519	2.9393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.180	C1	N3	C5	120.180
N2	C1	N3	94.696	N2	C1	H6	113.029
N2	C1	H7	113.029	N2	C4	C5	102.472
N2	C4	H8	124.160	N3	C1	H6	113.029
N3	C1	H7	113.029	N3	C5	C4	102.472
N3	C5	H9	124.160	C4	C5	H9	133.368
C5	C4	H8	133.368	H6	C1	H7	109.467

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

using model chemistry: wB97X-D/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	-0.171
2	N	-0.153
3	N	-0.153
4	C	-0.111
5	C	-0.111
6	H	0.189
7	H	0.189
8	H	0.160
9	H	0.160

<r²>	76.499
(<r²>)^1/2	8.746

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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