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	hartrees
Energy at 0K	-225.931287
Energy at 298.15K	-225.937329
HF Energy	-225.931287
Nuclear repulsion energy	167.223904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3106	15.11
2	A₁	3073	2951	0.14
3	A₁	1730	1662	17.98
4	A₁	1418	1362	0.22
5	A₁	1381	1326	32.60
6	A₁	1265	1215	7.14
7	A₁	1046	1005	1.72
8	A₁	940	903	13.66
9	A₂	1142	1097	0.00
10	A₂	934	897	0.00
11	A₂	553	531	0.00
12	B₁	3110	2987	0.37
13	B₁	1003	964	22.01
14	B₁	833	800	5.08
15	B₁	376	361	39.52
16	B₂	3219	3091	6.87
17	B₂	1801	1730	0.57
18	B₂	1398	1343	38.58
19	B₂	1235	1186	0.73
20	B₂	1087	1044	31.03
21	B₂	938	901	78.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.195
N2	0.000	0.996	0.280
N3	0.000	-0.996	0.280
C4	0.000	0.725	-0.941
C5	0.000	-0.725	-0.941
H6	-0.892	0.000	1.830
H7	0.892	0.000	1.830
H8	0.000	1.471	-1.727
H9	0.000	-1.471	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3523	1.3523	2.2557	2.2557	1.0950	1.0950	3.2709	3.2709
N2	1.3523		1.9926	1.2514	2.1108	2.0469	2.0469	2.0626	3.1805
N3	1.3523	1.9926		2.1108	1.2514	2.0469	2.0469	3.1805	2.0626
C4	2.2557	1.2514	2.1108		1.4500	3.0003	3.0003	1.0832	2.3321
C5	2.2557	2.1108	1.2514	1.4500		3.0003	3.0003	2.3321	1.0832
H6	1.0950	2.0469	2.0469	3.0003	3.0003		1.7835	3.9511	3.9511
H7	1.0950	2.0469	2.0469	3.0003	3.0003	1.7835		3.9511	3.9511
H8	3.2709	2.0626	3.1805	1.0832	2.3321	3.9511	3.9511		2.9415
H9	3.2709	3.1805	2.0626	2.3321	1.0832	3.9511	3.9511	2.9415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.020	C1	N3	C5	120.020
N2	C1	N3	94.916	N2	C1	H6	113.103
N2	C1	H7	113.103	N2	C4	C5	102.522
N2	C4	H8	123.967	N3	C1	H6	113.103
N3	C1	H7	113.103	N3	C5	C4	102.522
N3	C5	H9	123.967	C4	C5	H9	133.511
C5	C4	H8	133.511	H6	C1	H7	109.050

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

using model chemistry: HSEh1PBE/6-311G**

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	0.019
2	N	-0.296
3	N	-0.296
4	C	-0.013
5	C	-0.013
6	H	0.176
7	H	0.176
8	H	0.124
9	H	0.124

<r²>	76.695
(<r²>)^1/2	8.758

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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