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	hartrees
Energy at 0K	-226.026599
Energy at 298.15K	-226.032614
HF Energy	-226.026599
Nuclear repulsion energy	167.203771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3103	16.38
2	A₁	3103	2946	0.00
3	A₁	1759	1670	19.41
4	A₁	1440	1367	1.99
5	A₁	1410	1338	21.64
6	A₁	1279	1214	5.74
7	A₁	1053	1000	1.74
8	A₁	941	893	12.52
9	A₂	1159	1100	0.00
10	A₂	927	880	0.00
11	A₂	550	522	0.00
12	B₁	3146	2986	0.02
13	B₁	1015	964	17.12
14	B₁	832	789	3.54
15	B₁	372	353	40.89
16	B₂	3253	3088	11.32
17	B₂	1829	1737	0.09
18	B₂	1418	1346	34.63
19	B₂	1255	1191	0.90
20	B₂	1100	1044	30.58
21	B₂	924	877	75.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.196
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.724	-0.942
C5	0.000	-0.724	-0.942
H6	-0.892	0.000	1.829
H7	0.892	0.000	1.829
H8	0.000	1.470	-1.727
H9	0.000	-1.470	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3528	1.3528	2.2568	2.2568	1.0941	1.0941	3.2716	3.2716
N2	1.3528		1.9928	1.2523	2.1106	2.0462	2.0462	2.0629	3.1801
N3	1.3528	1.9928		2.1106	1.2523	2.0462	2.0462	3.1801	2.0629
C4	2.2568	1.2523	2.1106		1.4485	2.9998	2.9998	1.0829	2.3303
C5	2.2568	2.1106	1.2523	1.4485		2.9998	2.9998	2.3303	1.0829
H6	1.0941	2.0462	2.0462	2.9998	2.9998		1.7838	3.9503	3.9503
H7	1.0941	2.0462	2.0462	2.9998	2.9998	1.7838		3.9503	3.9503
H8	3.2716	2.0629	3.1801	1.0829	2.3303	3.9503	3.9503		2.9393
H9	3.2716	3.1801	2.0629	2.3303	1.0829	3.9503	3.9503	2.9393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.013	C1	N3	C5	120.013
N2	C1	N3	94.872	N2	C1	H6	113.064
N2	C1	H7	113.064	N2	C4	C5	102.551
N2	C4	H8	123.949	N3	C1	H6	113.064
N3	C1	H7	113.064	N3	C5	C4	102.551
N3	C5	H9	123.949	C4	C5	H9	133.500
C5	C4	H8	133.500	H6	C1	H7	109.216

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	-0.071
2	N	-0.367
3	N	-0.367
4	C	-0.005
5	C	-0.005
6	H	0.230
7	H	0.230
8	H	0.178
9	H	0.178

<r²>	76.492
(<r²>)^1/2	8.746

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)