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	hartrees
Energy at 0K	-224.600996
Energy at 298.15K	-224.607063
HF Energy	-224.600996
Nuclear repulsion energy	165.969575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	3159	8.04
2	A₁	3105	2981	1.45
3	A₁	1701	1632	20.86
4	A₁	1439	1381	20.79
5	A₁	1364	1309	1.85
6	A₁	1245	1195	9.53
7	A₁	1038	996	15.27
8	A₁	908	872	6.57
9	A₂	1180	1132	0.00
10	A₂	969	930	0.00
11	A₂	583	559	0.00
12	B₁	3151	3025	1.21
13	B₁	1012	971	21.43
14	B₁	862	828	8.63
15	B₁	385	370	50.15
16	B₂	3274	3143	10.52
17	B₂	1757	1687	0.25
18	B₂	1323	1270	8.99
19	B₂	1258	1208	1.26
20	B₂	1081	1038	31.53
21	B₂	973	934	94.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.214
N2	0.000	0.998	0.282
N3	0.000	-0.998	0.282
C4	0.000	0.736	-0.951
C5	0.000	-0.736	-0.951
H6	-0.898	0.000	1.837
H7	0.898	0.000	1.837
H8	0.000	1.464	-1.746
H9	0.000	-1.464	-1.746

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3654	1.3654	2.2865	2.2865	1.0933	1.0933	3.3020	3.3020
N2	1.3654		1.9954	1.2601	2.1273	2.0547	2.0547	2.0804	3.1894
N3	1.3654	1.9954		2.1273	1.2601	2.0547	2.0547	3.1894	2.0804
C4	2.2865	1.2601	2.1273		1.4722	3.0203	3.0203	1.0780	2.3397
C5	2.2865	2.1273	1.2601	1.4722		3.0203	3.0203	2.3397	1.0780
H6	1.0933	2.0547	2.0547	3.0203	3.0203		1.7963	3.9734	3.9734
H7	1.0933	2.0547	2.0547	3.0203	3.0203	1.7963		3.9734	3.9734
H8	3.3020	2.0804	3.1894	1.0780	2.3397	3.9734	3.9734		2.9289
H9	3.3020	3.1894	2.0804	2.3397	1.0780	3.9734	3.9734	2.9289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.073	C1	N3	C5	121.073
N2	C1	N3	93.887	N2	C1	H6	112.909
N2	C1	H7	112.909	N2	C4	C5	101.983
N2	C4	H8	125.510	N3	C1	H6	112.909
N3	C1	H7	112.909	N3	C5	C4	101.983
N3	C5	H9	125.510	C4	C5	H9	132.507
C5	C4	H8	132.507	H6	C1	H7	110.475

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

using model chemistry: HSEh1PBE/3-21G*

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	-0.109
2	N	-0.512
3	N	-0.512
4	C	0.014
5	C	0.014
6	H	0.310
7	H	0.310
8	H	0.243
9	H	0.243

<r²>	77.632
(<r²>)^1/2	8.811

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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