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	hartrees
Energy at 0K	-226.051104
Energy at 298.15K	-226.057060
HF Energy	-226.051104
Nuclear repulsion energy	166.513273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3109	23.17
2	A₁	2989	2950	0.02
3	A₁	1645	1623	23.07
4	A₁	1370	1352	1.12
5	A₁	1349	1332	28.59
6	A₁	1228	1212	5.04
7	A₁	1008	995	2.15
8	A₁	906	894	9.58
9	A₂	1117	1103	0.00
10	A₂	894	883	0.00
11	A₂	534	527	0.00
12	B₁	3018	2979	0.58
13	B₁	978	965	19.80
14	B₁	805	794	5.73
15	B₁	364	359	36.47
16	B₂	3136	3095	8.84
17	B₂	1707	1685	1.53
18	B₂	1337	1319	36.26
19	B₂	1212	1196	2.32
20	B₂	1057	1043	31.17
21	B₂	930	918	72.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.132
N2	0.000	1.195	0.296
N3	0.000	-1.195	0.296
C4	0.000	0.738	-0.911
C5	0.000	-0.738	-0.911
H6	-0.882	0.000	1.786
H7	0.882	0.000	1.786
H8	0.000	1.388	-1.783
H9	0.000	-1.388	-1.783

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.4580	1.4580	2.1719	2.1719	1.0986	1.0986	3.2284	3.2284
N2	1.4580		2.3893	1.2903	2.2785	2.1041	2.1041	2.0879	3.3155
N3	1.4580	2.3893		2.2785	1.2903	2.1041	2.1041	3.3155	2.0879
C4	2.1719	1.2903	2.2785		1.4761	2.9324	2.9324	1.0877	2.2981
C5	2.1719	2.2785	1.2903	1.4761		2.9324	2.9324	2.2981	1.0877
H6	1.0986	2.1041	2.1041	2.9324	2.9324		1.7645	3.9302	3.9302
H7	1.0986	2.1041	2.1041	2.9324	2.9324	1.7645		3.9302	3.9302
H8	3.2284	2.0879	3.3155	1.0877	2.2981	3.9302	3.9302		2.7762
H9	3.2284	3.3155	2.0879	2.2981	1.0877	3.9302	3.9302	2.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.405	C1	N3	C5	120.405
N2	C1	N3	94.610	N2	C1	H6	113.237
N2	C1	H7	113.237	N2	C4	C5	102.290
N2	C4	H8	124.041	N3	C1	H6	113.237
N3	C1	H7	113.237	N3	C5	C4	102.290
N3	C5	H9	124.041	C4	C5	H9	133.669
C5	C4	H8	133.669	H6	C1	H7	108.840

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.651
2	N	-0.898
3	N	-0.898
4	C	0.290
5	C	0.290
6	H	0.127
7	H	0.127
8	H	0.155
9	H	0.155

<r²>	77.634
(<r²>)^1/2	8.811

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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